Molecule card · MolClass #25658
3717116
3717116: 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
- 3717116Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25658
- InChIKey
- HPJLFSDWHCCGIL-FRKPEAEDSA-N
- Canonical SMILES
- c1ccc4c(c1)ncn4(N=Cc3c(nc2n3(ccs2))Cl)
- Standard InChI
- InChI=1S/C13H8ClN5S/c14-12-11(18-5-6-20-13(18)17-12)7-16-19-8-15-9-3-1-2-4-10(9)19/h1-8H/b16-7+
- Stored Murcko scaffold
- n1cc(C=Nn2cnc3ccccc32)n4ccsc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.756 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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 · 3717116