Molecule card · MolClass #31751
17507342
17507342: 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
- 17507342Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31751
- InChIKey
- NPVOCODHKVIPND-MPICQEQLSA-N
- Canonical SMILES
- CC3=C(N=NC(C#N)=C(O)c1ccc(cc1)Cl)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C20H16ClN5O2/c1-13-18(20(28)26(25(13)2)16-6-4-3-5-7-16)24-23-17(12-22)19(27)14-8-10-15(21)11-9-14/h3-11,27H,1-2H3/b19-17-,24-23?
- Stored Murcko scaffold
- N(=NC1=CNN([CH]1)c2ccccc2)C=Cc3ccccc3
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.
- 17508497#48493
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.625
- 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 · 17507342