Molecule card · MolClass #35430
4245700
4245700: 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
- 4245700Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35430
- InChIKey
- IXEVSIFLVVRMPM-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(OC)c2c3(nc(N1CCCCC1)s2)
- Standard InChI
- InChI=1S/C14H18N2O2S/c1-17-10-6-7-11(18-2)13-12(10)15-14(19-13)16-8-4-3-5-9-16/h6-7H,3-5,8-9H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.954
- 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 · 4245700