Molecule card · MolClass #28765
7972002
7972002: 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
- 7972002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28765
- InChIKey
- XLDUADFIFCUNQA-IFRROFPPSA-N
- Canonical SMILES
- Cc2cc(C=Nn1cnnc1)c(C)n2c3cc(ccc3Cl)Cl
- Standard InChI
- InChI=1S/C15H13Cl2N5/c1-10-5-12(7-20-21-8-18-19-9-21)11(2)22(10)15-6-13(16)3-4-14(15)17/h3-9H,1-2H3/b20-7+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccn(c2)-c3ccccc3)c1
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.
- 1925862#16621
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.278
- 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 · 7972002