Molecule card · MolClass #26153
49665780
49665780: 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
- 49665780Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26153
- InChIKey
- DGSJGLOZIUGZSF-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc3CCc1ccccc1c3(nn2)
- Standard InChI
- InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7H,5-6H2,(H,13,15)
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCc2cc1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.404
- 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 · 49665780