Molecule card · MolClass #50900
17415016
17415016: 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
- 17415016Mitochondrial Fusion · compound_name
- MolClass ID
- 50900
- InChIKey
- CSWUDDOSBDPWRV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2nc(no2)c3ccc(cc3)NC(=O)c4cccs4
- Standard InChI
- InChI=1S/C20H15N3O3S/c1-25-16-5-2-4-14(12-16)20-22-18(23-26-20)13-7-9-15(10-8-13)21-19(24)17-6-3-11-27-17/h2-12H,1H3,(H,21,24)
- Stored Murcko scaffold
- n1oc(nc1-c2ccc(cc2)N[CH]c3sccc3)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 105.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.052
- 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 · 17415016