Molecule card · MolClass #47672
16953714
16953714: 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
- 16953714Mitochondrial Fusion · compound_name
- MolClass ID
- 47672
- InChIKey
- CCLUAQXWUJZGNI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)C=3C(c2ccc(cc2)Cl)C(C#N)=C(N)N4C(=O)CSC=34
- Standard InChI
- InChI=1S/C22H17ClN4O3S/c1-30-15-8-6-14(7-9-15)26-21(29)19-18(12-2-4-13(23)5-3-12)16(10-24)20(25)27-17(28)11-31-22(19)27/h2-9,18H,11,25H2,1H3,(H,26,29)
- Stored Murcko scaffold
- S1C2=C([CH]Nc3ccccc3)C(C=CN2[CH]C1)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
- 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
- 133.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.915 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.437
- 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 · 16953714