Molecule card · MolClass #33462
4255918
4255918: 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
- 4255918Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33462
- InChIKey
- VRFFRUWZLFHPAD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccn3cc(CNc1ccccc1)nc23
- Standard InChI
- InChI=1S/C15H15N3/c1-12-6-5-9-18-11-14(17-15(12)18)10-16-13-7-3-2-4-8-13/h2-9,11,16H,10H2,1H3
- Stored Murcko scaffold
- n1c2ccccn2cc1CNc3ccccc3
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.
- 1213849#15619
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 29.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.979
- 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 · 4255918