Molecule card · MolClass #27577
24819091
24819091: 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
- 24819091Antifungal Pump Inhibitors · compound_name24819091Mitochondrial Fusion · compound_name
- MolClass ID
- 27577
- InChIKey
- UVTVJUCPMXQAQP-UHFFFAOYSA-N
- Canonical SMILES
- Oc2oc1ccccc1c3nccc23
- Standard InChI
- InChI=1S/C11H7NO2/c13-11-8-5-6-12-10(8)7-3-1-2-4-9(7)14-11/h1-6,13H
- Stored Murcko scaffold
- n1ccc-2coc3ccccc3c12
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
- 2
- 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
- 46.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 185.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.6
- 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 · 24819091
Mitochondrial Fusion
Dataset #19 · 24819091