Molecule card · MolClass #30204
26657438
26657438: 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
- 26657438Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30204
- InChIKey
- KXASYSVTJKVWDE-GXDHUFHOSA-N
- Canonical SMILES
- COC(=O)c2cc(C(=O)c1ccccc1)n3C(=O)C(=CN(C)C)Sc23
- Standard InChI
- InChI=1S/C18H16N2O4S/c1-19(2)10-14-16(22)20-13(15(21)11-7-5-4-6-8-11)9-12(17(20)25-14)18(23)24-3/h4-10H,1-3H3/b14-10+
- Stored Murcko scaffold
- s1ccn2c1ccc2[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.319
- 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 · 26657438