Molecule card · MolClass #12460

1913519

1913519: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12460
InChIKey: ZACZQDGMWBCZIP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)COC(=O)c2ccc(cc2)Br
Standard InChI: InChI=1S/C16H13BrO4/c1-20-14-8-4-11(5-9-14)15(18)10-21-16(19)12-2-6-13(17)7-3-12/h2-9H,10H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)C[CH]c2ccccc2

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.

2078480#10457
1913497#12459
1913588#12654
1913562#12780
1913584#12788
1916119#12859
22415415#34814
17516120#50336

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.176 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.156; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913519