Molecule card · MolClass #27964
846723
846723: 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
- 846723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27964
- InChIKey
- KFBKOQFFHQUKOU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnc(cn1)C(=O)Nc2ccccc2n3cccc3
- Standard InChI
- InChI=1S/C16H14N4O/c1-12-10-18-14(11-17-12)16(21)19-13-6-2-3-7-15(13)20-8-4-5-9-20/h2-11H,1H3,(H,19,21)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]Nc2ccccc2-n3cccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.56
- 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 · 846723