Molecule card · MolClass #45485
4247954
4247954: 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
- 4247954Mitochondrial Fusion · compound_name
- MolClass ID
- 45485
- InChIKey
- UJGCCRPWGDSHRC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC2(CC)(C(=O)NC(=O)N=C2(Nc1ccc(cc1)OC))
- Standard InChI
- InChI=1S/C17H23N3O3/c1-4-6-11-17(5-2)14(19-16(22)20-15(17)21)18-12-7-9-13(23-3)10-8-12/h7-10H,4-6,11H2,1-3H3,(H2,18,19,20,21,22)
- Stored Murcko scaffold
- N=1[CH]N[CH]CC1Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.439
- 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 · 4247954