Molecule card · MolClass #13607

1171169

1171169: 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: 13607
InChIKey: PGFASMFJCWJHTA-UHFFFAOYSA-N
Canonical SMILES: CCCCn5c1ccccc1n6cc(CN(C)C34(CC2CC(CC(C2)C3)C4))nc56
Standard InChI: InChI=1S/C25H34N4/c1-3-4-9-28-22-7-5-6-8-23(22)29-17-21(26-24(28)29)16-27(2)25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,17-20H,3-4,9-16H2,1-2H3
Stored Murcko scaffold: n1c(cn2c1[nH]c3ccccc32)CNC45CC6CC(CC(C6)C4)C5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.579; 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 · 1171169