Molecule card · MolClass #27303
24708170
24708170: 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
- 24708170Antifungal Pump Inhibitors · compound_name24708170Mitochondrial Fusion · compound_name
- MolClass ID
- 27303
- InChIKey
- IIMMASICKMFBEQ-YZRBJQDESA-N
- Canonical SMILES
- C=CCC1CCCC(=O)N2CCC(O)C12
- Standard InChI
- InChI=1S/C12H19NO2/c1-2-4-9-5-3-6-11(15)13-8-7-10(14)12(9)13/h2,9-10,12,14H,1,3-8H2/t9?,10-,12?/m0/s1
- Stored Murcko scaffold
- [CH]1N2CCCC2CCCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.128
- 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 · 24708170
Mitochondrial Fusion
Dataset #19 · 24708170