Molecule card · MolClass #44300
7964857
7964857: 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
- 7964857Mitochondrial Fusion · compound_name
- MolClass ID
- 44300
- InChIKey
- VLIISOMBAKUNKC-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nc(nn1C(c2ccccc2)C=3(C(N)=O))c4cccs4
- Standard InChI
- InChI=1S/C17H15N5OS/c1-10-13(15(18)23)14(11-6-3-2-4-7-11)22-17(19-10)20-16(21-22)12-8-5-9-24-12/h2-9,14H,1H3,(H2,18,23)(H,19,20,21)
- Stored Murcko scaffold
- n1c(nn2c1NC=CC2c3ccccc3)-c4sccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.775
- 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 · 7964857