Molecule card · MolClass #31884
46500242
46500242: 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
- 46500242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31884
- InChIKey
- SDJNOXGCSKOOTC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2(=CO1)
- Standard InChI
- InChI=1S/C18H23NO6/c1-17(2,3)25-16(22)19-7-5-6-12-8-11-9-14(20)18(4,23)15(21)13(11)10-24-12/h8-10,23H,5-7H2,1-4H3,(H,19,22)
- Stored Murcko scaffold
- O1C=CC2=C[CH]C[CH]C2=C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.628
- 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 · 46500242