Molecule card · MolClass #51117
17407337
17407337: 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
- 17407337Mitochondrial Fusion · compound_name
- MolClass ID
- 51117
- InChIKey
- IHVOBIFSUVQDNT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Nc2nc(cs2)c4c(C)nc(NC(=O)c3ccccc3)s4
- Standard InChI
- InChI=1S/C21H18N4O2S2/c1-13-18(29-21(22-13)25-19(26)14-7-4-3-5-8-14)17-12-28-20(24-17)23-15-9-6-10-16(11-15)27-2/h3-12H,1-2H3,(H,23,24)(H,22,25,26)
- Stored Murcko scaffold
- n1cc(sc1N[CH]c2ccccc2)-c3nc(sc3)Nc4ccccc4
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.
- 17409895#51062
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.703
- 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 · 17407337