Molecule card · MolClass #35509
842622
842622: 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
- 842622Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35509
- InChIKey
- CGAWZVXORKGHTP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cccc(c1)n2nnnc2SCC(=O)Nc4nc3CCCCc3s4
- Standard InChI
- InChI=1S/C18H18N6O3S2/c1-27-16(26)11-5-4-6-12(9-11)24-18(21-22-23-24)28-10-15(25)20-17-19-13-7-2-3-8-14(13)29-17/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,25)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2nc3c(s2)CCCC3)n(n1)-c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.053
- 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 · 842622