Molecule card · MolClass #24833
C431-0037
C431-0037: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- C431-0037Compound aggregation · compound_name14731944Mitochondrial Fusion · compound_name
- MolClass ID
- 24833
- InChIKey
- KLIXNRHVVMYARX-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC2=NC(Nc1cc(OC)c(cc12)OC)=S
- Standard InChI
- InChI=1S/C14H19N3O2S/c1-4-5-6-15-13-9-7-11(18-2)12(19-3)8-10(9)16-14(20)17-13/h7-8H,4-6H2,1-3H3,(H2,15,16,17,20)
- Stored Murcko scaffold
- N=1[CH]Nc2ccccc2C1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.319
- 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.
Compound aggregation
Dataset #16 · C431-0037
Mitochondrial Fusion
Dataset #19 · 14731944