Molecule card · MolClass #9475
11957532
11957532: 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
- 11957532P.falciparum Sensitivity · compound_name
- MolClass ID
- 9475
- InChIKey
- JAQUASYNZVUNQP-OOHWJJMZSA-N
- Canonical SMILES
- CN3CCC24(CCCCC4(C3(Cc1ccc(O)cc12)))
- Standard InChI
- InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16?,17?/m0/s1
- Stored Murcko scaffold
- c1ccc2c(c1)CC3NCCC24CCCCC34
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 00358#398
- LOPAC 00827#474
- LOPAC 01336#703
- LOPAC 00378#792
- Dextromethorphan hydrobromide monohydrate#1631
- Dextromethorphan#9219
- Levallorphan#9336
- 11957609#9448
- 11565569#9502
- 49645493#26357
- 855834#35799
- CN1CCC23CCCCC2C1Cc1ccc(O)cc13.OC(C(O)C(O)=O)C(O)=O#153758
- Cl.COc1ccc2CC3NCCC4(CCCCC34)c2c1#153764
- Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1#153928
- OC(C(O)C(O)=O)C(O)=O.Oc1ccc2CC3C4CCCCC4(CCN3CC=C)c2c1#154124
- O.Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1#155349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.291
- 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 · 11957532