Molecule card · MolClass #31150
4258311
4258311: 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
- 4258311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31150
- InChIKey
- ATKNXCHQVTYOQC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3=NC(C=2CCCCC=2N3(CCCO))=S
- Standard InChI
- InChI=1S/C18H22N2O2S/c1-22-14-7-4-6-13(12-14)17-19-18(23)15-8-2-3-9-16(15)20(17)10-5-11-21/h4,6-7,12,21H,2-3,5,8-11H2,1H3
- Stored Murcko scaffold
- N=1[CH]C2=C(NC1c3ccccc3)CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.848
- 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 · 4258311