Molecule card · MolClass #31237
26664518
26664518: 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
- 26664518Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31237
- InChIKey
- LECPJKATPJRAMB-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc2NCCCc2(c1))N4CCCC3CCCCC34
- Standard InChI
- InChI=1S/C18H26N2O2S/c21-23(22,16-9-10-17-15(13-16)6-3-11-19-17)20-12-4-7-14-5-1-2-8-18(14)20/h9-10,13-14,18-19H,1-8,11-12H2
- Stored Murcko scaffold
- S(c1ccc2NCCCc2c1)N3CCCC4CCCCC34
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.168
- 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 · 26664518