Molecule card · MolClass #31377
17505554
17505554: 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
- 17505554Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31377
- InChIKey
- FHJVCPXUJYIXGU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)N(N)C(=O)C(C#N)=C2(c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C13H8ClN5O/c14-8-3-1-7(2-4-8)11-9(5-15)12(17)19(18)13(20)10(11)6-16/h1-4H,17-18H2
- Stored Murcko scaffold
- n1ccc(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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.689 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.649
- 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 · 17505554