Molecule card · MolClass #49319
24812182
24812182: 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
- 24812182Mitochondrial Fusion · compound_name
- MolClass ID
- 49319
- InChIKey
- NBGRRSVGTIFHDF-ITYLOYPMSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)c2ccc(cc2)C=C5C(=O)N(Cc3ccccc3(F))c4ccccc4S5
- Standard InChI
- InChI=1S/C28H26FN3O2S/c1-30-14-16-31(17-15-30)27(33)21-12-10-20(11-13-21)18-26-28(34)32(19-22-6-2-3-7-23(22)29)24-8-4-5-9-25(24)35-26/h2-13,18H,14-17,19H2,1H3/b26-18-
- Stored Murcko scaffold
- S1C(=Cc2ccc(cc2)[CH]N3CCNCC3)[CH]N(c4ccccc14)Cc5ccccc5
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
- 5
- 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
- 69.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.596
- 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 · 24812182