Molecule card · MolClass #17974

1345291

1345291: 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: 17974
InChIKey: CAUVAHLBBURONH-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc2C(=O)C(COc2(c1))Oc3ccccc3Br
Standard InChI: InChI=1S/C15H9BrO4/c16-11-3-1-2-4-12(11)20-14-8-19-13-7-9(17)5-6-10(13)15(14)18/h1-8,17H
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]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.

1916218#12869
5596-0073#24742
17506546#39402
14742470#40695
14742042#41703
17411548#41732
24792508#43684
862204#43864
7972912#44661
22416037#46808
4243313#47396
17513911#48107
22404271#48744
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.134 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.955; 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 · 1345291