Molecule card · MolClass #47177
17407064
17407064: 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
- 17407064Mitochondrial Fusion · compound_name
- MolClass ID
- 47177
- InChIKey
- NTCTYOIHRNVDDU-RGVLZGJSSA-N
- Canonical SMILES
- CC(CC(=O)Nc1ccccc1(C))=NNC(=O)Cc2csc(N)n2
- Standard InChI
- InChI=1S/C16H19N5O2S/c1-10-5-3-4-6-13(10)19-14(22)7-11(2)20-21-15(23)8-12-9-24-16(17)18-12/h3-6,9H,7-8H2,1-2H3,(H2,17,18)(H,19,22)(H,21,23)/b20-11+
- Stored Murcko scaffold
- N(=CC[CH]Nc1ccccc1)N[CH]Cc2ncsc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.135
- 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 · 17407064