Molecule card · MolClass #26060
24816041
24816041: 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
- 24816041Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26060
- InChIKey
- IXBJEHDWQLJIBW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccnc2(Nc1ncnc(N)c1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C10H10N6O2/c1-6-3-2-4-12-9(6)15-10-7(16(17)18)8(11)13-5-14-10/h2-5H,1H3,(H3,11,12,13,14,15)
- Stored Murcko scaffold
- n1cnc(cc1)Nc2ncccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 24816041