Molecule card · MolClass #26548
24834051
24834051: 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
- 24834051Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26548
- InChIKey
- ZSHGXKATSCSWPQ-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc1c(CCCC12(N(N=C(NC(C)=O)S2)C(C)=O))c3
- Standard InChI
- InChI=1S/C16H19N3O3S/c1-10(20)17-15-18-19(11(2)21)16(23-15)8-4-5-12-9-13(22-3)6-7-14(12)16/h6-7,9H,4-5,8H2,1-3H3,(H,17,18,20)
- Stored Murcko scaffold
- N=1[N]C2(SC1)c3ccccc3CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.104
- 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 · 24834051