Molecule card · MolClass #34616
24820541
24820541: 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
- 24820541Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34616
- InChIKey
- RZQNEZGMWSEURB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=NN(C(=O)C=C1Sc2ccc(cc2)Cl)c3ccccc3
- Standard InChI
- InChI=1S/C18H13ClN2O3S/c1-24-18(23)17-15(25-14-9-7-12(19)8-10-14)11-16(22)21(20-17)13-5-3-2-4-6-13/h2-11H,1H3
- Stored Murcko scaffold
- N1=CC(Sc2ccccc2)=C[CH]N1c3ccccc3
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.
- 17387348#51289
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
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.39
- 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 · 24820541