Molecule card · MolClass #33551
46500202
46500202: 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
- 46500202Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33551
- InChIKey
- SEJQRJXVNFPZNH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CCC(=O)OC2(C)(C(=O)C1=CN(CCCCO)C(=CC1=C(C2(=O))Br)c3ccc(cc3)OC)
- Standard InChI
- InChI=1S/C26H28BrNO8/c1-26(36-22(31)11-10-21(30)35-3)24(32)19-15-28(12-4-5-13-29)20(14-18(19)23(27)25(26)33)16-6-8-17(34-2)9-7-16/h6-9,14-15,29H,4-5,10-13H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC3=C[CH]C[CH]C3=CN2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 562.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.848
- 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 · 46500202