Molecule card · MolClass #13118

1918119

1918119: 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: 13118
InChIKey: HPCIWGRLEAXOCN-FMCGGJTJSA-N
Canonical SMILES: COc3ccc(OCC(=O)NN=Cc2c(ccc1ccccc12)OC)c(c3)Br
Standard InChI: InChI=1S/C21H19BrN2O4/c1-26-15-8-10-20(18(22)11-15)28-13-21(25)24-23-12-17-16-6-4-3-5-14(16)7-9-19(17)27-2/h3-12H,13H2,1-2H3,(H,24,25)/b23-12-
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)N[CH]COc3ccccc3

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.

1917822#13079
1917974#13100
1919098#13292
Clc1cccc(OCC(=O)NN=Cc2cccc3ccccc32)c1#152391

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.595; 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 · 1918119