Molecule card · MolClass #28838
14731818
14731818: 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
- 14731818Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28838
- InChIKey
- NANFYPCPHFMPPQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(O)=C(Oc2ccc(cc12)Cl)c3cccs3
- Standard InChI
- InChI=1S/C13H7ClO3S/c14-7-3-4-9-8(6-7)11(15)12(16)13(17-9)10-2-1-5-18-10/h1-6,16H
- Stored Murcko scaffold
- O1C(=C[CH]c2ccccc12)c3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.712 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.664
- 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 · 14731818