Molecule card · MolClass #12642

1914883

1914883: 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: 12642
InChIKey: KEYZZKYBKUHHMQ-DITNJDIQSA-N
Canonical SMILES: Cc3cc(ccc3(N=Cc2c(O)ccc1ccccc12))c6ccc(N=Cc5c(O)ccc4ccccc45)c(C)c6
Standard InChI: InChI=1S/C36H28N2O2/c1-23-19-27(11-15-33(23)37-21-31-29-9-5-3-7-25(29)13-17-35(31)39)28-12-16-34(24(2)20-28)38-22-32-30-10-6-4-8-26(30)14-18-36(32)40/h3-22,39-40H,1-2H3/b37-21+,38-22+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)c3ccc(cc3)-c4ccc(N=Cc5cccc6ccccc56)cc4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.422; 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 · 1914883