Molecule card · MolClass #30255
17386438
17386438: 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
- 17386438Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30255
- InChIKey
- VRRDUIBPADYHAW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)n3c(CCn2nc(C)c(c2(C))[N+](=O)[O-])nnc3S
- Standard InChI
- InChI=1S/C16H18N6O2S/c1-10-5-4-6-13(9-10)21-14(17-18-16(21)25)7-8-20-12(3)15(22(23)24)11(2)19-20/h4-6,9H,7-8H2,1-3H3,(H,18,25)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CCn3nccc3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.831
- 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 · 17386438