Molecule card · MolClass #45000
4247280
4247280: 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
- 4247280Mitochondrial Fusion · compound_name
- MolClass ID
- 45000
- InChIKey
- ULUVWMKAELLSHA-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NC(=O)c1cc(on1)c2cccs2)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C19H16N4O3S/c1-12-17(19(25)23(22(12)2)13-7-4-3-5-8-13)20-18(24)14-11-15(26-21-14)16-9-6-10-27-16/h3-11H,1-2H3,(H,20,24)
- Stored Murcko scaffold
- n1oc(cc1[CH]NC2=CNN([CH]2)c3ccccc3)-c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.701
- 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 · 4247280