Molecule card · MolClass #36085
4243214
4243214: 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
- 4243214Mitochondrial Fusion · compound_name
- MolClass ID
- 36085
- InChIKey
- NVUXFETUADQLCM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)C2=CSC3=NCCN23
- Standard InChI
- InChI=1S/C13H14N2S/c1-9-3-4-10(2)11(7-9)12-8-16-13-14-5-6-15(12)13/h3-4,7-8H,5-6H2,1-2H3
- Stored Murcko scaffold
- N1=C2SC=C(c3ccccc3)N2CC1
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.
- 856702#35838
- 14740652#36236
- 858258#36454
- 24789713#36674
- Br.Cc1cc(ccc1Cl)C1=CSC2=NCCN21#154203
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.967
- 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 · 4243214