Molecule card · MolClass #35042
17508128
17508128: 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
- 17508128Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35042
- InChIKey
- NKNGHIDBUPFURV-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3cc(CN(CCc1ccccc1(C))C(NCCCN(C)C)=S)c(O)nc3(cc2(OC))
- Standard InChI
- InChI=1S/C27H36N4O3S/c1-19-9-6-7-10-20(19)11-14-31(27(35)28-12-8-13-30(2)3)18-22-15-21-16-24(33-4)25(34-5)17-23(21)29-26(22)32/h6-7,9-10,15-17H,8,11-14,18H2,1-5H3,(H,28,35)(H,29,32)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)C[N]CCc3ccccc3
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.
- 17508916#35035
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.667 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.901
- 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 · 17508128