Molecule card · MolClass #47453
3717463
3717463: 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
- 3717463Mitochondrial Fusion · compound_name
- MolClass ID
- 47453
- InChIKey
- XVPCMLRMRATVSL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCNC(=O)NC(=O)CSc2nnc1ccccn12
- Standard InChI
- InChI=1S/C14H19N5O2S/c1-10(2)6-7-15-13(21)16-12(20)9-22-14-18-17-11-5-3-4-8-19(11)14/h3-5,8,10H,6-7,9H2,1-2H3,(H2,15,16,20,21)
- Stored Murcko scaffold
- n1nc2ccccn2c1
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.
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
- 113.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.382
- 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 · 3717463