Molecule card · MolClass #16126

1197081

1197081: 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: 16126
InChIKey: MIAQJSAYMJESEF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)Oc1ccc2c3ccccc3(C(=O)Oc2(c1(C)))
Standard InChI: InChI=1S/C19H18O5/c1-4-22-18(20)12(3)23-16-10-9-14-13-7-5-6-8-15(13)19(21)24-17(14)11(16)2/h5-10,12H,4H2,1-3H3
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

641-38-3#6578
23452-05-3#6970
51640-90-5#7594
6623-66-1#8623
6638-64-8#8645
24797788#29451
26664643#30526
24840660#33501
22416848#39627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.968; 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 · 1197081