Molecule card · MolClass #1693
Daunorubicin hydrochloride
Daunorubicin hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
6 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Daunorubicin hydrochlorideFlucanozole Synergizer · compound_nameDaunorubicinBlood Brain Barrier · compound_name30323HSP90 PPI Inhibition · compound_name103477782Liver Toxcicity · compound_name855543Mitochondrial Fusion · compound_name
- MolClass ID
- 1693
- InChIKey
- STQGQHZAVUOBTE-VGBVRHCVSA-N
- Canonical SMILES
- COc2cccc3C(=O)c4c(O)c5CC(O)(CC(OC1CC(N)C(O)C(C)O1)c5(c(O)c4(C(=O)c23)))C(C)=O
- Standard InChI
- InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
- Stored Murcko scaffold
- O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00975#1199
- doxorubicin#1271
- 171866-15-2#5466
- 67508-86-5#5737
- 77121-90-5#5965
- 63521-85-7#6627
- 64314-52-9#6822
- 60504-57-6#7475
- 67508-85-4#7480
- 20830-81-3#7481
- 668-17-7#7482
- 70222-95-6#7485
- 67508-87-6#7486
- 50935-04-1#7487
- 77121-90-5#7504
- 63521-85-7#7697
- 23214-92-8#7826
- 67508-87-6#8229
- 60504-57-6#8383
- 171866-15-2#8428
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 185.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 527.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.564
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Daunorubicin hydrochloride
Blood Brain Barrier
Dataset #7 · Daunorubicin
HSP90 PPI Inhibition
Dataset #9 · 30323
BetaCell Transdifferentiation
Dataset #11 · 3587
Liver Toxcicity
Dataset #17 · 103477782
Mitochondrial Fusion
Dataset #19 · 855543