Molecule card · MolClass #49224
24817296
24817296: 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
- 24817296Mitochondrial Fusion · compound_name
- MolClass ID
- 49224
- InChIKey
- XRLIZODNJKPRQV-NTEUORMPSA-N
- Canonical SMILES
- CCOc2cc(ccc2(OC(=O)c1ccco1))C=C3C(=O)NC(=S)S3
- Standard InChI
- InChI=1S/C17H13NO5S2/c1-2-21-13-8-10(9-14-15(19)18-17(24)25-14)5-6-11(13)23-16(20)12-4-3-7-22-12/h3-9H,2H2,1H3,(H,18,19,24)/b14-9+
- Stored Murcko scaffold
- o1cccc1[CH]Oc2ccc(cc2)C=C3S[CH]N[CH]3
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.
- 1949087#17864
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.994
- 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 · 24817296