Molecule card · MolClass #49445
24802832
24802832: 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
- 24802832Mitochondrial Fusion · compound_name
- MolClass ID
- 49445
- InChIKey
- GABHEEZRVXPIJO-ZSOIEALJSA-N
- Canonical SMILES
- COc1cc(cc(c1(O))[N+](=O)[O-])C=C2C(=O)N(C(=O)S2)c3ccccc3Cl
- Standard InChI
- InChI=1S/C17H11ClN2O6S/c1-26-13-7-9(6-12(15(13)21)20(24)25)8-14-16(22)19(17(23)27-14)11-5-3-2-4-10(11)18/h2-8,21H,1H3/b14-8-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)c3ccccc3
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.
- 1922516#13641
- 17504527#47338
- 24802318#49458
- Oc1cccc(c1)N1C(=S)SC(=Cc2ccccc2Cl)C1=O#152265
- Cc1ccccc1C=C1SC(=O)N(C1=O)c1ccccc1#152355
- COc1ccc(Br)cc1C=C1SC(=O)N(C1=O)c1ccccc1#152563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.792
- 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 · 24802832