Molecule card · MolClass #33783
17408892
17408892: 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
- 17408892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33783
- InChIKey
- FWRCIWCCEMCGEH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn1nnnc1SCC(=O)NNC(=O)C2CCCCC2
- Standard InChI
- InChI=1S/C14H24N6O2S/c1-2-3-9-20-14(17-18-19-20)23-10-12(21)15-16-13(22)11-7-5-4-6-8-11/h11H,2-10H2,1H3,(H,15,21)(H,16,22)
- Stored Murcko scaffold
- n1n[nH]c(n1)SC[CH]NN[CH]C2CCCCC2
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.
- 17408884#43973
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.01
- 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 · 17408892