Molecule card · MolClass #30723
7977628
7977628: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7977628Antifungal Pump Inhibitors · compound_name7977628Mitochondrial Fusion · compound_name
- MolClass ID
- 30723
- InChIKey
- QMFVYSCUGFYTEW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(O)C=1CC(ON=1)c2ccccc2
- Standard InChI
- InChI=1S/C12H15NO2/c1-12(2,14)11-8-10(15-13-11)9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3
- Stored Murcko scaffold
- N=1OC(c2ccccc2)CC1
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
- 1
- 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
- 41.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.055
- 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 · 7977628
Mitochondrial Fusion
Dataset #19 · 7977628