Molecule card · MolClass #44950
24808965
24808965: 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
- 24808965Mitochondrial Fusion · compound_name
- MolClass ID
- 44950
- InChIKey
- ZEKPMDPHCNBZHX-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCSC3=NC(O)=C(Cc1ccccc1)C(=O)N3(c2ccccc2)
- Standard InChI
- InChI=1S/C23H27N3O2S/c1-3-25(4-2)15-16-29-23-24-21(27)20(17-18-11-7-5-8-12-18)22(28)26(23)19-13-9-6-10-14-19/h5-14,27H,3-4,15-17H2,1-2H3
- Stored Murcko scaffold
- N=1C=C([CH]N(C1)c2ccccc2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.911
- 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 · 24808965