Molecule card · MolClass #31711
26670403
26670403: 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
- 26670403Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31711
- InChIKey
- IECJXZRDSYZSHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCNc4nc(NCC)n1c(nnc1SCc2nc(O)c3ccccc3(n2))n4
- Standard InChI
- InChI=1S/C17H19N9OS/c1-3-18-14-22-15(19-4-2)26-16(23-14)24-25-17(26)28-9-12-20-11-8-6-5-7-10(11)13(27)21-12/h5-8H,3-4,9H2,1-2H3,(H,20,21,27)(H2,18,19,22,23,24)
- Stored Murcko scaffold
- n1nc(SCc2ncc3ccccc3n2)n4cncnc14
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.168
- 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 · 26670403