Molecule card · MolClass #47649
4248555
4248555: 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
- 4248555Mitochondrial Fusion · compound_name
- MolClass ID
- 47649
- InChIKey
- ZVPOLVCBBHBLRW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1ccc(cc1)C3CC(=O)NC=2CCCC(=O)C=23
- Standard InChI
- InChI=1S/C18H21NO3/c1-11(2)22-13-8-6-12(7-9-13)14-10-17(21)19-15-4-3-5-16(20)18(14)15/h6-9,11,14H,3-5,10H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.76
- 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 · 4248555