Molecule card · MolClass #27023
24835211
24835211: 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
- 24835211Antifungal Pump Inhibitors · compound_name24835211Mitochondrial Fusion · compound_name
- MolClass ID
- 27023
- InChIKey
- SFHKBRKOHLUOMZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C=1C(O)=CC(=O)N2CCCCCC=12
- Standard InChI
- InChI=1S/C12H15NO4/c1-17-12(16)11-8-5-3-2-4-6-13(8)10(15)7-9(11)14/h7,14H,2-6H2,1H3
- Stored Murcko scaffold
- C1=C[CH]N2C(=C1)CCCCC2
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
- 5
- 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
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.161
- 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 · 24835211
Mitochondrial Fusion
Dataset #19 · 24835211