Molecule card · MolClass #32521
26660307
26660307: 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
- 26660307Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32521
- InChIKey
- MREZYFCXYZOACD-UHFFFAOYSA-N
- Canonical SMILES
- NC2=NC(=NC2(NC(=O)c1ccccc1)C(Cl)Cl)c3ccccc3
- Standard InChI
- InChI=1S/C17H14Cl2N4O/c18-15(19)17(23-14(24)12-9-5-2-6-10-12)16(20)21-13(22-17)11-7-3-1-4-8-11/h1-10,15H,(H,23,24)(H2,20,21,22)
- Stored Murcko scaffold
- N1=CC(N=C1c2ccccc2)N[CH]c3ccccc3
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.
- 24811406#40661
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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 · 26660307