Molecule card · MolClass #27827
7974351
7974351: 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
- 7974351Antifungal Pump Inhibitors · compound_name7974351Mitochondrial Fusion · compound_name
- MolClass ID
- 27827
- InChIKey
- YQESKHSKGLKUOH-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC2(CCO1)(CNC(=O)O2))
- Standard InChI
- InChI=1S/C9H15NO3/c1-8(2)5-9(3-4-12-8)6-10-7(11)13-9/h3-6H2,1-2H3,(H,10,11)
- Stored Murcko scaffold
- O1CCC2(O[CH]NC2)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
- 4
- 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
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 185.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.895
- 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 · 7974351
Mitochondrial Fusion
Dataset #19 · 7974351