Molecule card · MolClass #26753
7973542
7973542: 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
- 7973542Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26753
- InChIKey
- YMDGENNTWOQAIM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC13(NC(=O)CC(=O)N3(C(=CS1)c2ccccc2))
- Standard InChI
- InChI=1S/C14H14N2O3S/c1-2-19-14-15-12(17)8-13(18)16(14)11(9-20-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,17)
- Stored Murcko scaffold
- S1C=C(c2ccccc2)N3[CH]C[CH]NC13
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.773
- 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 · 7973542