Molecule card · MolClass #31737
7976522
7976522: 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
- 7976522Antifungal Pump Inhibitors · compound_name7976522Mitochondrial Fusion · compound_name
- MolClass ID
- 31737
- InChIKey
- YISVUHTYBANBBQ-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)CCC2(O)(c1ccccc1)
- Standard InChI
- InChI=1S/C11H13NO2/c1-12-10(13)7-8-11(12,14)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3
- Stored Murcko scaffold
- [N]1[CH]CCC1c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 191.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.758
- 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 · 7976522
Mitochondrial Fusion
Dataset #19 · 7976522