Molecule card · MolClass #45172
24809877
24809877: 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
- 24809877Mitochondrial Fusion · compound_name
- MolClass ID
- 45172
- InChIKey
- PRLBPZZRXKAQHT-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1S(=O)(=O)N2CCC(C)CC2(C))n3cnnn3
- Standard InChI
- InChI=1S/C16H23N5O3S/c1-4-24-15-6-5-14(20-11-17-18-19-20)10-16(15)25(22,23)21-8-7-12(2)9-13(21)3/h5-6,10-13H,4,7-9H2,1-3H3
- Stored Murcko scaffold
- n1ncn(n1)-c2cccc(SN3CCCCC3)c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.034
- 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 · 24809877