Molecule card · MolClass #46795
24795546
24795546: 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
- 24795546Mitochondrial Fusion · compound_name
- MolClass ID
- 46795
- InChIKey
- KAGDQGJUFLGKNI-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c5cc(C(=O)N1CCc2ccccc2(C1))sc5(N=C4C=CC=CN34)
- Standard InChI
- InChI=1S/C20H15N3O2S/c24-19-15-11-16(26-18(15)21-17-7-3-4-9-23(17)19)20(25)22-10-8-13-5-1-2-6-14(13)12-22/h1-7,9,11H,8,10,12H2
- Stored Murcko scaffold
- N=1c2sc(cc2[CH]N3C=CC=CC13)[CH]N4Cc5ccccc5CC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.64
- 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 · 24795546