Molecule card · MolClass #12776

1915624

1915624: 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: 12776
InChIKey: NSCLEKFKAKFKGX-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)OCCOc2ccc(cc2)NC3CCNc4cc5ccccc5(cc34)
Standard InChI: InChI=1S/C27H22N2O2/c1-2-8-23(9-3-1)30-16-17-31-24-12-10-22(11-13-24)29-26-14-15-28-27-19-21-7-5-4-6-20(21)18-25(26)27/h1-15,18-19H,16-17H2,(H,28,29)
Stored Murcko scaffold: n1ccc(Nc2ccc(OCCOc3ccccc3)cc2)c4cc5ccccc5cc14

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.245; 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 · 1915624