Molecule card · MolClass #13130

1553585

1553585: 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: 13130
InChIKey: IMXAMQHNOFGLIC-UHFFFAOYSA-N
Canonical SMILES: OC(Cn3cnc(c1ccccc1)c3(c2ccccc2))Cn5c6ccccc6(c4ccccc45)
Standard InChI: InChI=1S/C30H25N3O/c34-24(20-33-27-17-9-7-15-25(27)26-16-8-10-18-28(26)33)19-32-21-31-29(22-11-3-1-4-12-22)30(32)23-13-5-2-6-14-23/h1-18,21,24,34H,19-20H2
Stored Murcko scaffold: n1cn(c(-c2ccccc2)c1-c3ccccc3)CCCn4c5ccccc5c6ccccc64

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.354; 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 · 1553585