Molecule card · MolClass #9242
Topotecan
Topotecan: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- TopotecanBlood Brain Barrier · compound_name
- MolClass ID
- 9242
- InChIKey
- UCFGDBYHRUNTLO-QHCPKHFHSA-N
- Canonical SMILES
- CCC4(O)(C(=O)OCC3C(=O)N5CC2Cc1c(ccc(O)c1(CN(C)C))NC2C5(CC34))
- Standard InChI
- InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
- Stored Murcko scaffold
- n1c2ccccc2cc3c1C4=CC5=C([CH]N4C3)CO[CH]C5
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 00814#857
- Camptothecine (S,+)#1532
- 3000451#11845
- 26725257#25881
- AZM596#92586
- CCC1(O)C(=O)OCC2C(=O)N3Cc4cc5cc(O)ccc5nc4C3=CC=21#156441
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.15
- 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.
Blood Brain Barrier
Dataset #7 · Topotecan
BetaCell Transdifferentiation
Dataset #11 · 2081802