Molecule card · MolClass #31776
3712873
3712873: 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
- 3712873Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31776
- InChIKey
- ZFWWKLJAMKVFFR-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c3c4(cc(C(=O)C2=C(N)N(C)C(=O)N(C)C2(=O))s3)
- Standard InChI
- InChI=1S/C19H17N5O3S/c1-10-12-9-13(28-18(12)24(21-10)11-7-5-4-6-8-11)15(25)14-16(20)22(2)19(27)23(3)17(14)26/h4-9H,20H2,1-3H3
- Stored Murcko scaffold
- n1cncc(c1)[CH]c2sc3c(cnn3-c4ccccc4)c2
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.635
- 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 · 3712873