Molecule card · MolClass #30764
17514795
17514795: 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
- 17514795Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30764
- InChIKey
- GMBDRMQRBPMMST-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)NC(=O)C2(CCOCC2)c3cccs3
- Standard InChI
- InChI=1S/C16H18N2O2S/c1-12-4-7-17-14(11-12)18-15(19)16(5-8-20-9-6-16)13-3-2-10-21-13/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1ccccc1N[CH]C2(c3sccc3)CCOCC2
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
- 4
- 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
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.174
- 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 · 17514795