Molecule card · MolClass #30396
26670842
26670842: 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
- 26670842Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30396
- InChIKey
- YSWMTYDLIXKWAP-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(=O)Nc2nnc(nc2(C1(=O)))c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C12H7Cl2N5O2/c1-19-11(20)8-10(16-12(19)21)18-17-9(15-8)5-2-3-6(13)7(14)4-5/h2-4H,1H3,(H,16,18,21)
- Stored Murcko scaffold
- n1nc2N[CH][N][CH]c2nc1-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.59
- 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 · 26670842