Molecule card · MolClass #30933
3717024
3717024: 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
- 3717024Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30933
- InChIKey
- AVOUJRWMHHYDNP-OQLLNIDSSA-N
- Canonical SMILES
- CN(C)C=Nc3nc2ccc1CCCCc1c2s3
- Standard InChI
- InChI=1S/C14H17N3S/c1-17(2)9-15-14-16-12-8-7-10-5-3-4-6-11(10)13(12)18-14/h7-9H,3-6H2,1-2H3/b15-9+
- Stored Murcko scaffold
- n1csc2c1ccc3c2CCCC3
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.
- 1179714#15843
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.12
- 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 · 3717024