Molecule card · MolClass #30227
17410643
17410643: 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
- 17410643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30227
- InChIKey
- MSEDWRXIACSXOL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nc5c(c2CCCCc23)c4ncnc(N)c4s5
- Standard InChI
- InChI=1S/C20H18N4S/c1-11-6-8-12(9-7-11)16-14-5-3-2-4-13(14)15-17-18(25-20(15)24-16)19(21)23-10-22-17/h6-10H,2-5H2,1H3,(H2,21,22,23)
- Stored Murcko scaffold
- n1cnc2c(sc3nc(-c4ccccc4)c5c(c32)CCCC5)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · 17410643