Molecule card · MolClass #13081

1776738

1776738: 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: 13081
InChIKey: RDNHEFWZOKNXKM-DHZHZOJOSA-N
Canonical SMILES: c1ccc(cc1)C=CCN2CCN(CC2)C4c5ccccc5(c3ccccc34)
Standard InChI: InChI=1S/C26H26N2/c1-2-9-21(10-3-1)11-8-16-27-17-19-28(20-18-27)26-24-14-6-4-12-22(24)23-13-5-7-15-25(23)26/h1-15,26H,16-20H2/b11-8+
Stored Murcko scaffold: c1ccc(cc1)C=CCN2CCN(CC2)C3c4ccccc4-c5ccccc53

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.085; 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 · 1776738