Molecule card · MolClass #8116

2453-44-3

2453-44-3: 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: 8116
InChIKey: LTWFSMHHLMTFFU-LFIBNONCSA-N
Canonical SMILES: O=C(C=Cc1ccccc1)c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C21H16O/c22-21(16-11-17-7-3-1-4-8-17)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-16H/b16-11+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]c2ccc(cc2)-c3ccccc3

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.

2453-44-3#6990
1915208#12696

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.788; 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.

Ames Categorization
Dataset #6 · 2453-44-3