Molecule card · MolClass #32566
4247664
4247664: 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
- 4247664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32566
- InChIKey
- NNNNVKKBPBVBKU-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCC3(NC(=O)C1Cc2ccccc2(CN1S(C)(=O)=O))
- Standard InChI
- InChI=1S/C18H26N2O3S/c1-13-7-3-6-10-16(13)19-18(21)17-11-14-8-4-5-9-15(14)12-20(17)24(2,22)23/h4-5,8-9,13,16-17H,3,6-7,10-12H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc2c(c1)CNC([CH]NC3CCCCC3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.613
- 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 · 4247664