Molecule card · MolClass #27891
857125
857125: 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
- 857125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27891
- InChIKey
- GTQHTKGPZRFLLM-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)c1c(cnn1(C))c2ccccc23
- Standard InChI
- InChI=1S/C13H13N3O/c1-3-16-11-7-5-4-6-9(11)10-8-14-15(2)12(10)13(16)17/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(cnc3ccccc32)[nH]1
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
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.292
- 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 · 857125