Molecule card · MolClass #36695
16952677
16952677: 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
- 16952677Mitochondrial Fusion · compound_name
- MolClass ID
- 36695
- InChIKey
- HDQVIFJNBZDFFL-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)Cc2noc(CSc1cccc[n+]1([O-]))n2)
- Standard InChI
- InChI=1S/C17H16N4O4S/c1-24-13-7-3-2-6-12(13)18-15(22)10-14-19-16(25-20-14)11-26-17-8-4-5-9-21(17)23/h2-9H,10-11H2,1H3,(H,18,22)
- Stored Murcko scaffold
- n1oc(nc1C[CH]Nc2ccccc2)CSc3cccc[nH+]3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.508
- 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 · 16952677