Molecule card · MolClass #40196
24816439
24816439: 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
- 24816439Mitochondrial Fusion · compound_name
- MolClass ID
- 40196
- InChIKey
- UOSQXXIPTFSABV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=C(CCS1)NC(=O)c2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H12N2O5S/c1-20-13(17)11-9(6-7-21-11)14-12(16)8-4-2-3-5-10(8)15(18)19/h2-5H,6-7H2,1H3,(H,14,16)
- Stored Murcko scaffold
- S1C=C(N[CH]c2ccccc2)CC1
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.382
- 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 · 24816439