Molecule card · MolClass #6328

115085-17-1

115085-17-1: 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: 6328
InChIKey: ZAJLBASAGMOSBJ-UHFFFAOYSA-N
Canonical SMILES: C=3C=Cc4c1ccccc1c2cc5ccccc5(cc2c4(OC=3))
Standard InChI: InChI=1S/C22H14O/c1-2-8-16-14-21-20(13-15(16)7-1)18-10-4-3-9-17(18)19-11-5-6-12-23-22(19)21/h1-14H
Stored Murcko scaffold: O1C=CC=Cc2c1c3cc4ccccc4cc3c5ccccc25

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 9.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.135; 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.

Toxicity Benchmark
Dataset #5 · 115085-17-1