Molecule card · MolClass #13315

1423723

1423723: 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: 13315
InChIKey: RRNBLJTXLSDAQN-UHFFFAOYSA-N
Canonical SMILES: O=C1CCNc2ccc(cc12)c3ccccc3
Standard InChI: InChI=1S/C15H13NO/c17-15-8-9-16-14-7-6-12(10-13(14)15)11-4-2-1-3-5-11/h1-7,10,16H,8-9H2
Stored Murcko scaffold: c1ccc(cc1)-c2ccc3NCC[CH]c3c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.447; 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 · 1423723