Molecule card · MolClass #9626
197067
197067: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 197067P.falciparum Sensitivity · compound_name
- MolClass ID
- 9626
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)C3C(O)CCC2CN4CCc1c5ccccc5([nH]c1C4(CC23))
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CCN4CC5CCCCC5CC34
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 00149#1013
- LOPAC 00161#1126
- Yohimbinic acid monohydrate#1535
- Rauwolscine hydrochloride#1616
- Corynanthine hydrochloride#1664
- Yohimbine hydrochloride#1777
- Reserpinic acid hydrochloride#1896
- 6169#9698
- 103177857#25425
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.722
- 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.
P.falciparum Sensitivity
Dataset #8 · 197067