Molecule card · MolClass #48700
24779517
24779517: 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
- 24779517Mitochondrial Fusion · compound_name
- MolClass ID
- 48700
- InChIKey
- AVYBGKWCWKWCSY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCS(=O)(=O)c1ccccc1)Nc2cccc3C(=O)NC(=O)c23
- Standard InChI
- InChI=1S/C17H14N2O5S/c20-14(9-10-25(23,24)11-5-2-1-3-6-11)18-13-8-4-7-12-15(13)17(22)19-16(12)21/h1-8H,9-10H2,(H,18,20)(H,19,21,22)
- Stored Murcko scaffold
- S(c1ccccc1)CC[CH]Nc2cccc3c[nH]cc32
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.344
- 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 · 24779517