Molecule card · MolClass #13694

1922986

1922986: 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: 13694
InChIKey: QUVSDQMSXPVLJB-YADHBBJMSA-N
Canonical SMILES: O=C(c1ccccc1)N(Cc2ccccc2)C4CC4(c3ccccc3)
Standard InChI: InChI=1S/C23H21NO/c25-23(20-14-8-3-9-15-20)24(17-18-10-4-1-5-11-18)22-16-21(22)19-12-6-2-7-13-19/h1-15,21-22H,16-17H2/t21-,22+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N(Cc2ccccc2)C3CC3c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.434; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1922986