Molecule card · MolClass #51209
17402066
17402066: 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
- 17402066Mitochondrial Fusion · compound_name
- MolClass ID
- 51209
- InChIKey
- UNVGKKCQWNQWJO-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)CSC2=NC(=O)C=C(N)N2(CCc1ccccc1))c3ccccc3
- Standard InChI
- InChI=1S/C22H24N4O2S/c1-16(18-10-6-3-7-11-18)24-21(28)15-29-22-25-20(27)14-19(23)26(22)13-12-17-8-4-2-5-9-17/h2-11,14,16H,12-13,15,23H2,1H3,(H,24,28)
- Stored Murcko scaffold
- N=1[CH]C=CN(C1SC[CH]NCc2ccccc2)CCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 17402066