Molecule card · MolClass #51642
14733079
14733079: 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
- 14733079Mitochondrial Fusion · compound_name
- MolClass ID
- 51642
- InChIKey
- QDMVNYLLAVMQHS-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)N2CCN(CC2)Cc4cnc(Oc3ccc(cc3)Br)s4
- Standard InChI
- InChI=1S/C20H19BrFN3OS/c21-15-1-7-18(8-2-15)26-20-23-13-19(27-20)14-24-9-11-25(12-10-24)17-5-3-16(22)4-6-17/h1-8,13H,9-12,14H2
- Stored Murcko scaffold
- n1cc(sc1Oc2ccccc2)CN3CCN(c4ccccc4)CC3
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.
- 14730109#35319
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.341
- 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 · 14733079