Molecule card · MolClass #42652
858537
858537: 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
- 858537Mitochondrial Fusion · compound_name
- MolClass ID
- 42652
- InChIKey
- GJVDYXXRRVDGED-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(C(O)CN1CCC(CC1)C(N)=O)c2ccccc2n3(C)
- Standard InChI
- InChI=1S/C18H25N3O2/c1-12-17(14-5-3-4-6-15(14)20(12)2)16(22)11-21-9-7-13(8-10-21)18(19)23/h3-6,13,16,22H,7-11H2,1-2H3,(H2,19,23)
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]cc2CCN3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.003
- 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 · 858537