Molecule card · MolClass #30655
7976242
7976242: 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
- 7976242Antifungal Pump Inhibitors · compound_name7976242Mitochondrial Fusion · compound_name
- MolClass ID
- 30655
- InChIKey
- LOKPWGCTPJBNMQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(OC(=O)C(=C(O)O1)C=2CCCN=2)
- Standard InChI
- InChI=1S/C10H13NO4/c1-10(2)14-8(12)7(9(13)15-10)6-4-3-5-11-6/h12H,3-5H2,1-2H3
- Stored Murcko scaffold
- N1=C(C=2[CH]OCOC2)CCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.388
- 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 · 7976242
Mitochondrial Fusion
Dataset #19 · 7976242