Molecule card · MolClass #32259
49670441
49670441: 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
- 49670441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32259
- InChIKey
- AAPITPQLSDRLMU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NN(C(=O)c2ccccc12)c3ccccc3Cl
- Standard InChI
- InChI=1S/C14H9ClN2O2/c15-11-7-3-4-8-12(11)17-14(19)10-6-2-1-5-9(10)13(18)16-17/h1-8H,(H,16,18)
- Stored Murcko scaffold
- c1ccc(cc1)-n2cc3ccccc3c[nH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.687 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.511
- 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 · 49670441