Molecule card · MolClass #49367
24811677
24811677: 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
- 24811677Mitochondrial Fusion · compound_name
- MolClass ID
- 49367
- InChIKey
- ITQXCPNPSZOQHN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(N(Cc1ccccc1)Cc2ccccc2(F))=S)NCCc3ccccc3
- Standard InChI
- InChI=1S/C25H26FN3OS/c26-23-14-8-7-13-22(23)19-29(18-21-11-5-2-6-12-21)25(31)28-17-24(30)27-16-15-20-9-3-1-4-10-20/h1-14H,15-19H2,(H,27,30)(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)CN([CH]NC[CH]NCCc2ccccc2)Cc3ccccc3
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.
- 24811676#49873
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.309
- 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 · 24811677