Molecule card · MolClass #32928
49737184
49737184: 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
- 49737184Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32928
- InChIKey
- CVKKEGICTNRPSR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NC(=O)CSC3=NC(=NC2=CC(=O)NN23)c4ccco4
- Standard InChI
- InChI=1S/C18H14ClN5O4S/c1-27-12-5-4-10(7-11(12)19)20-16(26)9-29-18-22-17(13-3-2-6-28-13)21-14-8-15(25)23-24(14)18/h2-8H,9H2,1H3,(H,20,26)(H,23,25)
- Stored Murcko scaffold
- N=1C(=NC2=C[CH]NN2C1SC[CH]Nc3ccccc3)c4occc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.855 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.208
- 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 · 49737184