Molecule card · MolClass #49086
24824617
24824617: 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
- 24824617Mitochondrial Fusion · compound_name
- MolClass ID
- 49086
- InChIKey
- VRWJNKHRIGZIJT-OBGWFSINSA-N
- Canonical SMILES
- C1CCC(CC1)NC(NN=C3CCc2ccccc23)=S
- Standard InChI
- InChI=1S/C16H21N3S/c20-16(17-13-7-2-1-3-8-13)19-18-15-11-10-12-6-4-5-9-14(12)15/h4-6,9,13H,1-3,7-8,10-11H2,(H2,17,19,20)/b18-15+
- Stored Murcko scaffold
- N(N[CH]NC1CCCCC1)=C2c3ccccc3CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.483
- 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 · 24824617