Molecule card · MolClass #31039
50085691
50085691: 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
- 50085691Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31039
- InChIKey
- UZARRKIDXRIWGF-FPGGMFCHSA-N
- Canonical SMILES
- COc4ccc1c(C(=O)OC1N3C(=O)CCC3(C(=O)NCC2CCCO2))c4(OC)
- Standard InChI
- InChI=1S/C20H24N2O7/c1-26-14-7-5-12-16(17(14)27-2)20(25)29-19(12)22-13(6-8-15(22)23)18(24)21-10-11-4-3-9-28-11/h5,7,11,13,19H,3-4,6,8-10H2,1-2H3,(H,21,24)/t11?,13-,19?/m0/s1
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1N3[CH]CCC3[CH]NCC4OCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.696
- 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 · 50085691