Molecule card · MolClass #31017
14742150
14742150: 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
- 14742150Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31017
- InChIKey
- QLDVPLZWFRDXQZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCO)c3ncnc2c1c4CC(C)(C)OCc4(c(CC(C)C)nc1sc23)
- Standard InChI
- InChI=1S/C22H30N4O2S/c1-6-26(7-8-27)20-19-18(23-12-24-20)17-14-10-22(4,5)28-11-15(14)16(9-13(2)3)25-21(17)29-19/h12-13,27H,6-11H2,1-5H3
- Stored Murcko scaffold
- n1cnc2c(sc3ncc4c(c32)CCOC4)c1
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.
- 17512587#25967
- 17511912#36199
- 17511913#36800
- CCCCNc1ncnc2c1sc1nc(C(C)C)c3COC(C)(C)Cc3c12#151519
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.495
- 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 · 14742150