Molecule card · MolClass #12867

1916183

1916183: 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: 12867
InChIKey: GLXXBGZNRWYSIT-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)C5C2C(=O)N(c1ccc(cc1)OC)C(=O)C2C3(C)C6C(=O)N(c4ccc(cc4)OC)C(=O)C56
Standard InChI: InChI=1S/C31H30N2O8/c1-6-41-30(38)23-15(2)20-21-24(28(36)32(26(21)34)16-7-11-18(39-4)12-8-16)31(23,3)25-22(20)27(35)33(29(25)37)17-9-13-19(40-5)14-10-17/h7-14,20-22,24-25H,6H2,1-5H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3C4C=CC(C3[CH]2)C5[CH]N([CH]C45)c6ccccc6

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.27; 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 · 1916183