Molecule card · MolClass #31152
3716413
3716413: 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
- 3716413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31152
- InChIKey
- BSMBZDDPUMOQPJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)N=C3N=C(Nc2ccccn2)c4ccccc34
- Standard InChI
- InChI=1S/C18H13N5/c1-2-8-14-13(7-1)17(21-15-9-3-5-11-19-15)23-18(14)22-16-10-4-6-12-20-16/h1-12H,(H,19,20,21,22,23)
- Stored Murcko scaffold
- n1ccccc1N=C2N=C(Nc3ncccc3)c4ccccc24
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
- 5
- 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
- 62.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.522
- 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 · 3716413