Molecule card · MolClass #12467

1912475

1912475: 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: 12467
InChIKey: LAOOTDZEYDKDET-YIVISXGPSA-N
Canonical SMILES: CCOc1ccc(cc1(OC))C5C(=NNc2ccccc2)c3ccccc3C5(=NNc4ccccc4)
Standard InChI: InChI=1S/C30H28N4O2/c1-3-36-26-19-18-21(20-27(26)35-2)28-29(33-31-22-12-6-4-7-13-22)24-16-10-11-17-25(24)30(28)34-32-23-14-8-5-9-15-23/h4-20,28,31-32H,3H2,1-2H3/b33-29-,34-30-
Stored Murcko scaffold: N(Nc1ccccc1)=C2c3ccccc3C(=NNc4ccccc4)C2c5ccccc5

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: 4; 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: 67.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.149; 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 · 1912475