Molecule card · MolClass #27486
846978
846978: 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
- 846978Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27486
- InChIKey
- SVZVBCZZTOZLJH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C1N(CCS1)C(=O)C(C#N)C2(C)(C)
- Standard InChI
- InChI=1S/C13H16N2O3S/c1-4-18-12(17)9-11-15(5-6-19-11)10(16)8(7-14)13(9,2)3/h8H,4-6H2,1-3H3
- Stored Murcko scaffold
- S1C2=CCC[CH]N2CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.718
- 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 · 846978