Molecule card · MolClass #28893
26660570
26660570: 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
- 26660570Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28893
- InChIKey
- PYEVPYUJODNXTP-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))N4C(=O)CSC4(c3ccco3)
- Standard InChI
- InChI=1S/C18H17N3O3S/c1-12-16(17(23)21(19(12)2)13-7-4-3-5-8-13)20-15(22)11-25-18(20)14-9-6-10-24-14/h3-10,18H,11H2,1-2H3
- Stored Murcko scaffold
- o1cccc1C2SC[CH]N2C3=CNN([CH]3)c4ccccc4
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
- 82.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.427
- 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 · 26660570