Molecule card · MolClass #30005
47198069
47198069: 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
- 47198069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30005
- InChIKey
- KNECZGISGIKJMY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc1nc(cs1)c3c(C)nc2ncccn23
- Standard InChI
- InChI=1S/C13H13N5S/c1-3-5-15-13-17-10(8-19-13)11-9(2)16-12-14-6-4-7-18(11)12/h3-4,6-8H,1,5H2,2H3,(H,15,17)
- Stored Murcko scaffold
- n1cscc1-c2cnc3ncccn32
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
- 4
- 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
- 83.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.304
- 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 · 47198069