Molecule card · MolClass #1904
Esculin Hydrate
Esculin Hydrate: 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
- Esculin HydrateFlucanozole Synergizer · compound_name
- MolClass ID
- 1904
- InChIKey
- XHCADAYNFIFUHF-GSZWNOCJSA-N
- Canonical SMILES
- OCC3OC(Oc1cc2C=CC(=O)Oc2(cc1(O)))C(O)C(O)C3(O)
- Standard InChI
- InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15?/m1/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2cc(OC3OCCCC3)ccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.612
- 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.
Flucanozole Synergizer
Dataset #3 · Esculin Hydrate