Molecule card · MolClass #11980
907417
907417: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103231166Liver Toxcicity · compound_name11532969Mitochondrial Fusion · compound_name
- MolClass ID
- 11980
- InChIKey
- CQOQDQWUFQDJMK-SSTWWWIQSA-N
- Canonical SMILES
- COc4cc3c(CCC1C3(CCC2(C)(C(O)CCC12)))cc4(O)
- Standard InChI
- InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3C2CCC4CCCC43
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 00900#450
- LOPAC 01056#671
- Estradiol-17 beta#1411
- Ethynylestradiol 3-methyl ether#1781
- Estriol#1927
- ESTRADIOL VALERATE#2069
- ESTRADIOL METHYL ETHER#2275
- 72-33-3#4989
- 57-63-6#5821
- 100772-18-7#6964
- 50-27-1#7196
- 50-27-1#8921
- 50-28-2#8922
- 57-63-6#8937
- 24867508#9388
- 1588046#15689
- 1033761#16484
- HMDB00380#23983
- 103589705#25197
- 103558416#25219
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.632
- 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.
BetaCell Transdifferentiation
Dataset #11 · 907417
Liver Toxcicity
Dataset #17 · 103231166
Mitochondrial Fusion
Dataset #19 · 11532969