Molecule card · MolClass #38144
17401528
17401528: 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
- 17401528Mitochondrial Fusion · compound_name
- MolClass ID
- 38144
- InChIKey
- PQKWYVXFDWMVBP-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)(C)n3c(O)c(c2cc(cc1c23)OC(=O)c5cccc4ccccc45)C6=NC(NC6(=O))=S
- Standard InChI
- InChI=1S/C28H21N3O4S/c1-14-13-28(2,3)31-23-19(14)11-16(12-20(23)21(25(31)33)22-24(32)30-27(36)29-22)35-26(34)18-10-6-8-15-7-4-5-9-17(15)18/h4-13,33H,1-3H3,(H,30,32,36)
- Stored Murcko scaffold
- n1c[nH]cc1-c2cn3c4c(C=CC3)cc(O[CH]c5cccc6ccccc56)cc24
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.724
- 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 · 17401528