Molecule card · MolClass #28773
26728608
26728608: 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
- 26728608Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28773
- InChIKey
- WSJRPJJZRMIGOE-VOTSOKGWSA-N
- Canonical SMILES
- Cc1c(nnn1c2ccc(cc2(C#N))Cl)C(=O)C=CN(C)C
- Standard InChI
- InChI=1S/C15H14ClN5O/c1-10-15(14(22)6-7-20(2)3)18-19-21(10)13-5-4-12(16)8-11(13)9-17/h4-8H,1-3H3/b7-6+
- Stored Murcko scaffold
- n1nn(cc1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.758 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.527
- 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 · 26728608