Molecule card · MolClass #48454
7966741
7966741: 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
- 7966741Mitochondrial Fusion · compound_name
- MolClass ID
- 48454
- InChIKey
- CHLTWXDJFHKPIV-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(C(=O)Nc1cc(ccc1(C))c3nn2c(C)nnc2s3)
- Standard InChI
- InChI=1S/C19H17N5O2S/c1-11-8-9-13(18-23-24-12(2)21-22-19(24)27-18)10-15(11)20-17(25)14-6-4-5-7-16(14)26-3/h4-10H,1-3H3,(H,20,25)
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3cccc(c3)N[CH]c4ccccc4
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.
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
- 109.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.463
- 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 · 7966741