Molecule card · MolClass #29062
24817111
24817111: 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
- 24817111Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29062
- InChIKey
- ULVULLUWKSHJFU-UHFFFAOYSA-N
- Canonical SMILES
- c1coc(c1)c3ccnc2ncnn23
- Standard InChI
- InChI=1S/C9H6N4O/c1-2-8(14-5-1)7-3-4-10-9-11-6-12-13(7)9/h1-6H
- Stored Murcko scaffold
- n1cnn2c1nccc2-c3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.411
- 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 · 24817111