Molecule card · MolClass #34705
24791438
24791438: 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
- 24791438Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34705
- InChIKey
- ZTQHKDVUIRTPGA-ATVHPVEESA-N
- Canonical SMILES
- O=C(CCCN2C(=O)C(=Cc1ccccc1Cl)SC2=S)NNC(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C21H17Cl2N3O3S2/c22-15-9-7-13(8-10-15)19(28)25-24-18(27)6-3-11-26-20(29)17(31-21(26)30)12-14-4-1-2-5-16(14)23/h1-2,4-5,7-10,12H,3,6,11H2,(H,24,27)(H,25,28)/b17-12-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)CCC[CH]NN[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.391
- 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 · 24791438