Molecule card · MolClass #29166
17402110
17402110: 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
- 17402110Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29166
- InChIKey
- GEGYLONAGRQFRK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2CSC(C(=O)OC)N2(C(=O)CN1CC(C)OC(C)C1)
- Standard InChI
- InChI=1S/C15H24N2O6S/c1-9-5-16(6-10(2)23-9)7-12(18)17-11(14(19)21-3)8-24-13(17)15(20)22-4/h9-11,13H,5-8H2,1-4H3
- Stored Murcko scaffold
- O1CCN(C[CH]N2CSCC2)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.088
- 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 · 17402110