Molecule card · MolClass #29082
14747129
14747129: 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
- 14747129Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29082
- InChIKey
- PGPCDIBJNJCRKO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N4C(=O)c2ccccc2n3cnnc34
- Standard InChI
- InChI=1S/C16H12N4O/c1-11-6-2-4-8-13(11)20-15(21)12-7-3-5-9-14(12)19-10-17-18-16(19)20/h2-10H,1H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3ccccc3[CH]N2c4ccccc4
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.
- 2066108#16731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.445
- 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 · 14747129