Molecule card · MolClass #48061
17506801
17506801: 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
- 17506801Mitochondrial Fusion · compound_name
- MolClass ID
- 48061
- InChIKey
- DMFCBICKUOFMKI-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(O)nc(n1)Sc4c(O)nc2cc(ccc2c4(c3ccccc3))Cl
- Standard InChI
- InChI=1S/C21H16ClN3O3S/c1-28-11-14-10-17(26)25-21(23-14)29-19-18(12-5-3-2-4-6-12)15-8-7-13(22)9-16(15)24-20(19)27/h2-10H,11H2,1H3,(H,24,27)(H,23,25,26)
- Stored Murcko scaffold
- n1cccnc1Sc2cnc3ccccc3c2-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.
- 17415091#33282
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.89 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.119
- 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 · 17506801