Molecule card · MolClass #42145
856646
856646: 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
- 856646Mitochondrial Fusion · compound_name
- MolClass ID
- 42145
- InChIKey
- HVQXVSIVUULKNU-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c4c1CCCCc1sc4(N=C3CCCN23)
- Standard InChI
- InChI=1S/C13H15N3S/c14-12-11-8-4-1-2-5-9(8)17-13(11)15-10-6-3-7-16(10)12/h14H,1-7H2
- Stored Murcko scaffold
- N=1c2sc3c(c2[CH]N4C1CCC4)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.527
- 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 · 856646