Molecule card · MolClass #41721
17386077
17386077: 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
- 17386077Mitochondrial Fusion · compound_name
- MolClass ID
- 41721
- InChIKey
- QPILCAPDQVLDHF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4c5CCCc5(nc3c4(c2nc(C)nc(O)c2s3))
- Standard InChI
- InChI=1S/C20H17N3O2S/c1-10-21-17-16-15(11-6-8-12(25-2)9-7-11)13-4-3-5-14(13)23-20(16)26-18(17)19(24)22-10/h6-9H,3-5H2,1-2H3,(H,21,22,24)
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(c(-c5ccccc5)c32)CCC4)c1
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.
- 17387143#29692
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.609
- 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 · 17386077