Molecule card · MolClass #32313
24803247
24803247: 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
- 24803247Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32313
- InChIKey
- CXWCTFHUTMISRP-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=N)N(CC(O)c1cccs1)c2ccccc23
- Standard InChI
- InChI=1S/C14H15N3OS/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13/h2-8,12,15,18H,9H2,1H3
- Stored Murcko scaffold
- s1cccc1CCN2[CH]Nc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.922
- 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 · 24803247