Molecule card · MolClass #49044
24827967
24827967: 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
- 24827967Mitochondrial Fusion · compound_name
- MolClass ID
- 49044
- InChIKey
- KZOVHCRBRIKDDN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)c(OCC(=O)Nc1nnc(o1)c2ccco2)c(C)c3
- Standard InChI
- InChI=1S/C17H17N3O4/c1-10-7-11(2)15(12(3)8-10)23-9-14(21)18-17-20-19-16(24-17)13-5-4-6-22-13/h4-8H,9H2,1-3H3,(H,18,20,21)
- Stored Murcko scaffold
- n1nc(oc1N[CH]COc2ccccc2)-c3occc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.626
- 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 · 24827967