Molecule card · MolClass #27818
24824579
24824579: 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
- 24824579Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27818
- InChIKey
- JAYAPPQABNWHQX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2ncc(cn2(n1))C(N)=O
- Standard InChI
- InChI=1S/C8H8N4O/c1-5-2-7-10-3-6(8(9)13)4-12(7)11-5/h2-4H,1H3,(H2,9,13)
- Stored Murcko scaffold
- n1cccn2nccc12
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.
View all molecules with this scaffold →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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.176 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.393
- 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 · 24824579