Molecule card · MolClass #33043
85272460
85272460: 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
- 85272460Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33043
- InChIKey
- NLZLQIRQXXJHJQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)Cn2cnc1c(ncnc12)OCc3ccccc3
- Standard InChI
- InChI=1S/C14H12N4O3/c19-11(20)6-18-9-17-12-13(18)15-8-16-14(12)21-7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
- Stored Murcko scaffold
- n1cnc2[nH]cnc2c1OCc3ccccc3
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.
- LOPAC 00710#140
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.791
- 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 · 85272460