Molecule card · MolClass #39853
4255640
4255640: 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
- 4255640Mitochondrial Fusion · compound_name
- MolClass ID
- 39853
- InChIKey
- UHVSTJKUHPUVGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC3=NC(=O)c2cccnc2S3
- Standard InChI
- InChI=1S/C14H11N3OS/c1-9-4-6-10(7-5-9)16-14-17-12(18)11-3-2-8-15-13(11)19-14/h2-8H,1H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cccc2[CH]N=C(Sc12)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.791
- 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 · 4255640