Molecule card · MolClass #31686
49734250
49734250: 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
- 49734250Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31686
- InChIKey
- PNTAYCWAPJEPMB-UHFFFAOYSA-N
- Canonical SMILES
- OC(Cn1cnnc1)c2ccccc2
- Standard InChI
- InChI=1S/C10H11N3O/c14-10(6-13-7-11-12-8-13)9-4-2-1-3-5-9/h1-5,7-8,10,14H,6H2
- Stored Murcko scaffold
- n1ncn(c1)CCc2ccccc2
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
- 3
- 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
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.457
- 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 · 49734250