Molecule card · MolClass #32032
857484
857484: 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
- 857484Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32032
- InChIKey
- MKORWELFCGDNJD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(N)N(c1ccccc1)C(C=2CCCC=23)=S
- Standard InChI
- InChI=1S/C17H18N2O2S/c1-2-21-17(20)14-12-9-6-10-13(12)16(22)19(15(14)18)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,18H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC3=C([CH]2)CCC3
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
- 87.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.622
- 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 · 857484