Molecule card · MolClass #33978
17432083
17432083: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17432083Antifungal Pump Inhibitors · compound_name17432083Mitochondrial Fusion · compound_name
- MolClass ID
- 33978
- InChIKey
- HRWQBBPCUAEGLR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn3nnc(NC(NC(=O)c1ccc(o1)c2cccc(c2Cl)Cl)=S)n3
- Standard InChI
- InChI=1S/C17H16Cl2N6O2S/c1-2-3-9-25-23-16(22-24-25)21-17(28)20-15(26)13-8-7-12(27-13)10-5-4-6-11(18)14(10)19/h4-8H,2-3,9H2,1H3,(H2,20,21,23,26,28)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]N[CH]c2oc(cc2)-c3ccccc3
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.
- 24796520#49496
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.167
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17432083
Mitochondrial Fusion
Dataset #19 · 17432083