Molecule card · MolClass #51936
14718815
14718815: 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
- 14718815Mitochondrial Fusion · compound_name
- MolClass ID
- 51936
- InChIKey
- XTUNKVZPKKFKOY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1N(CCCn12)C(Nc3ccc(cc3)Cl)=S)c4ccccc4
- Standard InChI
- InChI=1S/C20H18ClN5OS2/c21-15-7-9-16(10-8-15)22-19(28)25-11-4-12-26-18(25)23-24-20(26)29-13-17(27)14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2,(H,22,28)
- Stored Murcko scaffold
- n1nc2N([CH]Nc3ccccc3)CCCn2c1SC[CH]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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.976 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.317
- 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 · 14718815