Molecule card · MolClass #9751
24867491
24867491: 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
- 24867491P.falciparum Sensitivity · compound_name
- MolClass ID
- 9751
- InChIKey
- Not recorded
- Canonical SMILES
- CN2CC(CC1c4cccc3[nH]cc(CC12)c34)C(=O)NC6(C)(OC7(O)(C8CCCN8(C(=O)C(Cc5ccccc5)N7(C6(=O)))))
- Standard InChI
- null
- Stored Murcko scaffold
- O1C([CH]N2C1C3N([CH]C2Cc4ccccc4)CCC3)N[CH]C5CNC6Cc7c[nH]c8cccc(c87)C6C5
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 00279#311
- LOPAC 00278#361
- Dihydroergotamine tartrate#1387
- Dihydroergocristine mesylate#1660
- 17479-19-5#6099
- 24867458#9749
- 103684622#25166
- 855845#35719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 583.679 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.293
- 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 · 24867491