Molecule card · MolClass #29713
22413525
22413525: 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
- 22413525Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29713
- InChIKey
- SNDZHLYNQZVYBG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(c1)SC3=NC(=O)C(=C(O)N23)c4c(C)cc(C)cc4(C)
- Standard InChI
- InChI=1S/C20H18N2O3S/c1-10-7-11(2)16(12(3)8-10)17-18(23)21-20-22(19(17)24)14-6-5-13(25-4)9-15(14)26-20/h5-9,24H,1-4H3
- Stored Murcko scaffold
- N=1[CH]C(=CN2C1Sc3ccccc32)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.558
- 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 · 22413525