Molecule card · MolClass #52273
3712291
3712291: 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
- 3712291Mitochondrial Fusion · compound_name
- MolClass ID
- 52273
- InChIKey
- IMCWXXOAXKYHGZ-UHFFFAOYSA-N
- Canonical SMILES
- CC4CN=C(N(C(=O)Nc1ccccc1)C3=C(C)N(C)N(c2ccccc2)C3(=O))S4
- Standard InChI
- InChI=1S/C22H23N5O2S/c1-15-14-23-22(30-15)26(21(29)24-17-10-6-4-7-11-17)19-16(2)25(3)27(20(19)28)18-12-8-5-9-13-18/h4-13,15H,14H2,1-3H3,(H,24,29)
- Stored Murcko scaffold
- N1=C(SCC1)N([CH]Nc2ccccc2)C3=CNN([CH]3)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.864
- 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 · 3712291