Molecule card · MolClass #30831
57262365
57262365: 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
- 57262365Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30831
- InChIKey
- XNTYDKRRKJWIIM-ATVHPVEESA-N
- Canonical SMILES
- CCOC(=O)C=C2N(CC(=O)N(CCC#N)c1ccccc1)C(=O)C(C)S2
- Standard InChI
- InChI=1S/C19H21N3O4S/c1-3-26-18(24)12-17-22(19(25)14(2)27-17)13-16(23)21(11-7-10-20)15-8-5-4-6-9-15/h4-6,8-9,12,14H,3,7,11,13H2,1-2H3/b17-12-
- Stored Murcko scaffold
- [N]([CH]CN1[CH]SC[CH]1)c2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.194
- 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 · 57262365