Molecule card · MolClass #46175
7965046
7965046: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7965046Mitochondrial Fusion · compound_name
- MolClass ID
- 46175
- InChIKey
- VAVSUFCIZJQGPX-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2CC13(C=CC(O1)C(C(=O)O)C3(C2(=O)))
- Standard InChI
- InChI=1S/C12H15NO4/c1-2-5-13-6-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,7-9H,2,5-6H2,1H3,(H,15,16)
- Stored Murcko scaffold
- [N]1[CH]C2CC3OC2(C=C3)C1
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.
- 56322581#28591
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
- 3
- 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
- -0.584
- 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.
Mitochondrial Fusion
Dataset #19 · 7965046