Molecule card · MolClass #26723
85146383
85146383: 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
- 85146383Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26723
- InChIKey
- FAGRCLQYZGEDPG-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cncc3(C#Cc2c1ccccc1n(C)c2(C=O))
- Standard InChI
- InChI=1S/C16H13N3O/c1-18-11-17-9-12(18)7-8-14-13-5-3-4-6-15(13)19(2)16(14)10-20/h3-6,9-11H,1-2H3
- Stored Murcko scaffold
- C(#Cc1c[nH]c2ccccc12)c3cnc[nH]3
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
- 2
- 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
- 39.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.963
- 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 · 85146383