Molecule card · MolClass #30175
4244324
4244324: 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
- 4244324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30175
- InChIKey
- AITZVJIJJUBPCG-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3ncnn3(c(C)c2(CCC(=O)Nc1csc(N)n1))
- Standard InChI
- InChI=1S/C13H15N7OS/c1-7-9(8(2)20-13(17-7)15-6-16-20)3-4-11(21)18-10-5-22-12(14)19-10/h5-6H,3-4H2,1-2H3,(H2,14,19)(H,18,21)
- Stored Murcko scaffold
- n1cnn2cc(cnc12)CC[CH]Nc3ncsc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.498
- 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 · 4244324