Molecule card · MolClass #30108
24783852
24783852: 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
- 24783852Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30108
- InChIKey
- BAPNSMDNAUAHSZ-RQZCQDPDSA-N
- Canonical SMILES
- COc3ccc(C=NN=C2C(=O)Nc1ccccc12)cc3(O)
- Standard InChI
- InChI=1S/C16H13N3O3/c1-22-14-7-6-10(8-13(14)20)9-17-19-15-11-4-2-3-5-12(11)18-16(15)21/h2-9,20H,1H3,(H,18,19,21)/b17-9+
- Stored Murcko scaffold
- N(N=C1[CH]Nc2ccccc12)=Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 83.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · 24783852