Molecule card · MolClass #35505
844067
844067: 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
- 844067Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35505
- InChIKey
- YSDKJGQNTUWDKW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n3c4ccccc4(nc3(N1CCN(CC1)CC(=O)NCc2cccs2))
- Standard InChI
- InChI=1S/C21H27N5OS/c1-16(2)26-19-8-4-3-7-18(19)23-21(26)25-11-9-24(10-12-25)15-20(27)22-14-17-6-5-13-28-17/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,27)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1N3CCN(C[CH]NCc4sccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.912
- 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 · 844067