Molecule card · MolClass #26994
49647777
49647777: 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
- 49647777Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26994
- InChIKey
- SYGPPEAHRMCJLN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C=2NCN(CC=2(C(=O)NC1=S))C(C)c3ccccc3
- Standard InChI
- InChI=1S/C17H20N4OS/c1-3-9-21-15-14(16(22)19-17(21)23)10-20(11-18-15)12(2)13-7-5-4-6-8-13/h3-8,12,18H,1,9-11H2,2H3,(H,19,22,23)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C2=C1NCN(Cc3ccccc3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.943
- 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 · 49647777