Molecule card · MolClass #29677
4251271
4251271: 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
- 4251271Antifungal Pump Inhibitors · compound_name4251271Mitochondrial Fusion · compound_name
- MolClass ID
- 29677
- InChIKey
- IDPHIODYRLZABH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=C2C1CC1C3C(C(=O)O)C23
- Standard InChI
- InChI=1S/C11H14O2/c1-4(2)7-5-3-6(5)8-9(7)10(8)11(12)13/h5-6,8-10H,3H2,1-2H3,(H,12,13)
- Stored Murcko scaffold
- [CH]1C2CC2C3CC13
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.647
- 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 · 4251271
Mitochondrial Fusion
Dataset #19 · 4251271