Molecule card · MolClass #30589
49730523
49730523: 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
- 49730523Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30589
- InChIKey
- ZHQYTIMNYDWDBG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=3C=C(C(=O)NC2CCCC2)N(C)S(=O)(=O)N=3
- Standard InChI
- InChI=1S/C17H21N3O3S/c1-12-7-9-13(10-8-12)15-11-16(20(2)24(22,23)19-15)17(21)18-14-5-3-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- N=1SNC([CH]NC2CCCC2)=CC1c3ccccc3
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
- 6
- 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
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.135
- 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 · 49730523