Molecule card · MolClass #36798
24798873
24798873: 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
- 24798873Mitochondrial Fusion · compound_name
- MolClass ID
- 36798
- InChIKey
- VVBUQSMAADPYIS-QRFRQXIXSA-N
- Canonical SMILES
- O=C4N(Cc1cccc(c1)Cl)CC3CC(c2ccsc2)N5CCCC345
- Standard InChI
- InChI=1S/C20H21ClN2OS/c21-17-4-1-3-14(9-17)11-22-12-16-10-18(15-5-8-25-13-15)23-7-2-6-20(16,23)19(22)24/h1,3-5,8-9,13,16,18H,2,6-7,10-12H2/t16-,18-,20-/m0/s1
- Stored Murcko scaffold
- s1ccc(c1)C2N3CCCC43[CH]N(Cc5ccccc5)CC4C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.913 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.38
- 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 · 24798873