Molecule card · MolClass #26477
24817324
24817324: 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
- 24817324Antifungal Pump Inhibitors · compound_name24817324Mitochondrial Fusion · compound_name
- MolClass ID
- 26477
- InChIKey
- OZQDLJNDRVBCST-UHFFFAOYSA-N
- Canonical SMILES
- NC=1C=NN(C(=O)N=1)C2OC(CO)C(O)C2(O)
- Standard InChI
- InChI=1S/C8H12N4O5/c9-4-1-10-12(8(16)11-4)7-6(15)5(14)3(2-13)17-7/h1,3,5-7,13-15H,2H2,(H2,9,11,16)
- Stored Murcko scaffold
- N1=CC=NN([CH]1)C2OCCC2
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.
- 14744687#25609
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.024
- 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 · 24817324
Mitochondrial Fusion
Dataset #19 · 24817324