Molecule card · MolClass #9473
11957537
11957537: 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
- 11957537P.falciparum Sensitivity · compound_name56463739Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 9473
- InChIKey
- ALSKYCOJJPXPFS-BBRMVZONSA-N
- Canonical SMILES
- COC2CC=C3CCN4CCC=1COC(=O)CC=1C34(C2)
- Standard InChI
- InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1
- Stored Murcko scaffold
- O1[CH]CC2=C(C1)CCN3CCC4=CCCCC423
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.523
- 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 · 11957537
Antifungal Pump Inhibitors
Dataset #18 · 56463739