Molecule card · MolClass #12866

1507783

1507783: 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: 12866
InChIKey: NAFHXYUSVHTMFS-UHFFFAOYSA-N
Canonical SMILES: Oc1cccc(c1)NC(=O)c2ccc(cc2)N4C(=O)c3ccc(cc3C4(=O))C(=O)Nc5cccc(O)c5
Standard InChI: InChI=1S/C28H19N3O6/c32-21-5-1-3-18(14-21)29-25(34)16-7-10-20(11-8-16)31-27(36)23-12-9-17(13-24(23)28(31)37)26(35)30-19-4-2-6-22(33)15-19/h1-15,32-33H,(H,29,34)(H,30,35)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc(cc2)-n3cc4ccc([CH]Nc5ccccc5)cc4c3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.666; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1507783