Molecule card · MolClass #41549
24812949
24812949: 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
- 24812949Mitochondrial Fusion · compound_name
- MolClass ID
- 41549
- InChIKey
- ZEMVVRKROSNZQR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC3c4ncccc4(C(=O)N3(Cc2cccs2))
- Standard InChI
- InChI=1S/C19H17N3OS/c1-13-6-8-14(9-7-13)21-18-17-16(5-2-10-20-17)19(23)22(18)12-15-4-3-11-24-15/h2-11,18,21H,12H2,1H3
- Stored Murcko scaffold
- n1cccc2[CH]N(Cc3sccc3)C(Nc4ccccc4)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 24812949