Molecule card · MolClass #28271
24820742
24820742: 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
- 24820742Antifungal Pump Inhibitors · compound_name24820742Mitochondrial Fusion · compound_name
- MolClass ID
- 28271
- InChIKey
- YSGYKHZMNLGKDU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn2nnnc2(c1cc(cc(c1)Cl)Cl)
- Standard InChI
- InChI=1S/C10H8Cl2N4/c1-2-3-16-10(13-14-15-16)7-4-8(11)6-9(12)5-7/h2,4-6H,1,3H2
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.104 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.022
- 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 · 24820742
Mitochondrial Fusion
Dataset #19 · 24820742