Molecule card · MolClass #43264
845695
845695: 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
- 845695Mitochondrial Fusion · compound_name
- MolClass ID
- 43264
- InChIKey
- ULKFNJBNISYXTB-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc1CCC(Cc1s2)c3ccccc3
- Standard InChI
- InChI=1S/C13H14N2S/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,15)
- Stored Murcko scaffold
- n1csc2c1CCC(c3ccccc3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.701
- 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 · 845695