Molecule card · MolClass #12906

1916682

1916682: 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: 12906
InChIKey: MBUCHIHOYWFIIO-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C1Cc2ccc(cc2(OC1(=O)))Oc3nc(nc(n3)Oc4ccc5CC(C(=O)O)C(=O)Oc5(c4))Oc6ccccc6
Standard InChI: InChI=1S/C29H15N3O11/c33-23(34)19-10-14-6-8-17(12-21(14)42-25(19)37)40-28-30-27(39-16-4-2-1-3-5-16)31-29(32-28)41-18-9-7-15-11-20(24(35)36)26(38)43-22(15)13-18/h1-13H,(H,33,34)(H,35,36)
Stored Murcko scaffold: n1c(nc(nc1Oc2ccc3C=C[CH]Oc3c2)Oc4ccc5C=C[CH]Oc5c4)Oc6ccccc6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.682; 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 · 1916682