Molecule card · MolClass #13354

1919607

1919607: 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: 13354
InChIKey: BPQVAFDORDWVMQ-ASIDMNOUSA-N
Canonical SMILES: Oc1ccc(C(O)=O)c(c1)N=Cc2ccc(cc2)C=Nc3cc(O)ccc3(C(=O)O)
Standard InChI: InChI=1S/C22H16N2O6/c25-15-5-7-17(21(27)28)19(9-15)23-11-13-1-2-14(4-3-13)12-24-20-10-16(26)6-8-18(20)22(29)30/h1-12,25-26H,(H,27,28)(H,29,30)/b23-11+,24-12+
Stored Murcko scaffold: N(=Cc1ccc(C=Nc2ccccc2)cc1)c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.262; 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 · 1919607