Structure of molecule 17550

Molecule card · MolClass #17550

2019740

2019740: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
17550
InChIKey
QBTJHUHOOJBBRM-YVEFUNNKSA-N
Canonical SMILES
OCCOCCOC1CC(C=C(O1)C(=O)O)C2COc3ccccc3(C2(=O))
Standard InChI
InChI=1S/C19H20O8/c20-5-6-24-7-8-25-17-10-12(9-16(27-17)19(22)23)14-11-26-15-4-2-1-3-13(15)18(14)21/h1-4,9,11-12,17,20H,5-8,10H2,(H,22,23)/t12-,17+/m0/s1
Stored Murcko scaffold
O1C=C([CH]c2ccccc12)C3C=COCC3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
102.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.358 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.892
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 2019740