Molecule card · MolClass #9442
11957640
11957640: 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
- 11957640P.falciparum Sensitivity · compound_name
- MolClass ID
- 9442
- InChIKey
- DSMNGWOUQMYTJH-DVXGCZRDSA-N
- Canonical SMILES
- COc1ccc2CC4N(CCC35(C(Oc1c23)C(=O)CCC45(O)))CC6CC6
- Standard InChI
- InChI=1S/C21H25NO4/c1-25-15-5-4-13-10-16-21(24)7-6-14(23)19-20(21,17(13)18(15)26-19)8-9-22(16)11-12-2-3-12/h4-5,12,16,19,24H,2-3,6-11H2,1H3/t16?,19-,20?,21+/m0/s1
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CC[CH]C14
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 00472#765
- LOPAC 00457#775
- Naltrexone hydrochloride dihydrate#1482
- naltrexone#9308
- 11957643#9441
- 1163#14866
- 103197153#25389
- 855608#35606
- Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153798
- Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153802
- O.O.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#155251
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.75
- 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 · 11957640