Molecule card · MolClass #13030

1599387

1599387: 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: 13030
InChIKey: LIFUNLRAAWKRJV-UHFFFAOYSA-N
Canonical SMILES: O=C1Oc4ccc(cc4(CC1c2nc3ccccc3(o2)))Br
Standard InChI: InChI=1S/C16H8BrNO3/c17-10-5-6-13-9(7-10)8-11(16(19)21-13)15-18-12-3-1-2-4-14(12)20-15/h1-8H
Stored Murcko scaffold: n1c(oc2ccccc12)C=3[CH]Oc4ccccc4C3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.144 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.64; 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 · 1599387