Molecule card · MolClass #31494
24800905
24800905: 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
- 24800905Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31494
- InChIKey
- ZDGUTHKAMRABRX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN3c1ccccc1N2CCCN=C23
- Standard InChI
- InChI=1S/C12H13N3O2/c16-11(17)8-15-10-5-2-1-4-9(10)14-7-3-6-13-12(14)15/h1-2,4-5H,3,6-8H2,(H,16,17)
- Stored Murcko scaffold
- N1=C2Nc3ccccc3N2CCC1
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.
- 24806996#38500
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.078
- 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 · 24800905