Molecule card · MolClass #45904
4256382
4256382: 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
- 4256382Mitochondrial Fusion · compound_name
- MolClass ID
- 45904
- InChIKey
- ZXUIXHZEVWGUHY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCNC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H15N3OS/c1-10-8-11(2)17-14(16-10)19-9-15-13(18)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,15,18)
- Stored Murcko scaffold
- n1cccnc1SCN[CH]c2ccccc2
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.
- 863524#47840
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.984
- 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 · 4256382