Molecule card · MolClass #27628
14741916
14741916: 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
- 14741916Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27628
- InChIKey
- SELHUGVIDVJWPG-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCO)c4nc(nc3c2c1CCCc1c(nc2sc34)c5ccco5)SC
- Standard InChI
- InChI=1S/C21H22N4O2S2/c1-3-25(9-10-26)19-18-17(23-21(24-19)28-2)15-12-6-4-7-13(12)16(22-20(15)29-18)14-8-5-11-27-14/h5,8,11,26H,3-4,6-7,9-10H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(sc3nc(-c4occc4)c5c(c32)CCC5)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 128.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.661
- 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 · 14741916