Molecule card · MolClass #34680
24797341
24797341: 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
- 24797341Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34680
- InChIKey
- XJCMZVCKWGGFDQ-VBKFSLOCSA-N
- Canonical SMILES
- COCCN3C(=O)C(=Cc1ccc(cc1(C))N2CCCC2)SC3=S
- Standard InChI
- InChI=1S/C18H22N2O2S2/c1-13-11-15(19-7-3-4-8-19)6-5-14(13)12-16-17(21)20(9-10-22-2)18(23)24-16/h5-6,11-12H,3-4,7-10H2,1-2H3/b16-12-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=Cc2ccc(cc2)N3CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.946
- 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 · 24797341