Molecule card · MolClass #32615
16953257
16953257: 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
- 16953257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32615
- InChIKey
- CYCCTYUWQCTYGY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(O)c2cc3ccccc3(cc2(n1))
- Standard InChI
- InChI=1S/C13H10N2O/c1-8-14-12-7-10-5-3-2-4-9(10)6-11(12)13(16)15-8/h2-7H,1H3,(H,14,15,16)
- Stored Murcko scaffold
- n1cnc2cc3ccccc3cc2c1
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.
- 49731939#32734
- CCN(CC)CCN1C(C)=Nc2cc3ccccc3cc2C1=O#151428
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.987
- 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 · 16953257