Molecule card · MolClass #30485
17507023
17507023: 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
- 17507023Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30485
- InChIKey
- SCKSKTDKFSDCAZ-RGVLZGJSSA-N
- Canonical SMILES
- COc3ccc4CCc2c(nc(N=Cc1ccc(O)cc1)s2)c4(c3)
- Standard InChI
- InChI=1S/C19H16N2O2S/c1-23-15-8-4-13-5-9-17-18(16(13)10-15)21-19(24-17)20-11-12-2-6-14(22)7-3-12/h2-4,6-8,10-11,22H,5,9H2,1H3/b20-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc-3c(s2)CCc4ccccc34
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
- 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
- 82.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.077
- 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 · 17507023