Molecule card · MolClass #32619
17415625
17415625: 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
- 17415625Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32619
- InChIKey
- IDLIMCCHAJSSPH-LFIBNONCSA-N
- Canonical SMILES
- CC3Oc4ccccc4(C=C3(C=C2C(=O)N=C(N1CCOCC1)S2))
- Standard InChI
- InChI=1S/C18H18N2O3S/c1-12-14(10-13-4-2-3-5-15(13)23-12)11-16-17(21)19-18(24-16)20-6-8-22-9-7-20/h2-5,10-12H,6-9H2,1H3/b16-11+
- Stored Murcko scaffold
- N=1[CH]C(SC1N2CCOCC2)=CC3=Cc4ccccc4OC3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.817
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17415625