Molecule card · MolClass #30669
24824426
24824426: 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
- 24824426Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30669
- InChIKey
- VBADHXGDEDXSBS-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nccc(n1)c2ccc(cc2)n3cccc3
- Standard InChI
- InChI=1S/C14H12N4/c15-14-16-8-7-13(17-14)11-3-5-12(6-4-11)18-9-1-2-10-18/h1-10H,(H2,15,16,17)
- Stored Murcko scaffold
- n1cnc(cc1)-c2ccc(cc2)-n3cccc3
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.
- BTB 14887#62095
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.336
- 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 · 24824426