Molecule card · MolClass #32347
14746211
14746211: 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
- 14746211Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32347
- InChIKey
- ITQMZHAYNOWPSU-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc(c1)NC(=O)c2cnn3cccnc23
- Standard InChI
- InChI=1S/C13H10N4O2/c18-10-4-1-3-9(7-10)16-13(19)11-8-15-17-6-2-5-14-12(11)17/h1-8,18H,(H,16,19)
- Stored Murcko scaffold
- n1cccn2ncc([CH]Nc3ccccc3)c12
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
- 79.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.022
- 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 · 14746211