Molecule card · MolClass #26920
24831896
24831896: 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
- 24831896Antifungal Pump Inhibitors · compound_name24831896Mitochondrial Fusion · compound_name
- MolClass ID
- 26920
- InChIKey
- HRNGHKNLUYQGPB-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCOC(O)=C2(N=Nc1cc(ccc1Cl)Cl)
- Standard InChI
- InChI=1S/C11H11Cl2N3O2/c1-16-4-5-18-11(17)10(16)15-14-9-6-7(12)2-3-8(9)13/h2-3,6,17H,4-5H2,1H3
- Stored Murcko scaffold
- N(=NC1=COCCN1)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.13 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.632
- 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 · 24831896
Mitochondrial Fusion
Dataset #19 · 24831896