Molecule card · MolClass #33218
57267812
57267812: 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
- 57267812Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33218
- InChIKey
- XJRRQFXQOMNVDG-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCCC(NC(=O)NC(=O)COC(=O)c1ccc(O)cc1(O))C2(C)
- Standard InChI
- InChI=1S/C18H24N2O6/c1-10-4-3-5-14(11(10)2)19-18(25)20-16(23)9-26-17(24)13-7-6-12(21)8-15(13)22/h6-8,10-11,14,21-22H,3-5,9H2,1-2H3,(H2,19,20,23,25)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]N[CH]NC2CCCCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.899
- 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 · 57267812