Molecule card · MolClass #12595

1914488

1914488: 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: 12595
InChIKey: OSRULRYXFGZPJZ-NFFVHWSESA-N
Canonical SMILES: CC5(C)(C1CCC(C)(C1)C5(=NNC(=O)C4CC4(c2ccccc2)(c3ccccc3)))
Standard InChI: InChI=1S/C26H30N2O/c1-24(2)20-14-15-25(3,16-20)23(24)28-27-22(29)21-17-26(21,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21H,14-17H2,1-3H3,(H,27,29)/b28-23-
Stored Murcko scaffold: N(N[CH]C1CC1(c2ccccc2)c3ccccc3)=C4CC5CCC4C5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.559; 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 · 1914488