Molecule card · MolClass #5873

105777-13-7

105777-13-7: 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: 5873
InChIKey: CRERAKOPKUUDEY-UHFFFAOYSA-N
Canonical SMILES: OC3C=CC=4c2cccc1cccc(c12)C=4(C3(O))
Standard InChI: InChI=1S/C16H12O2/c17-13-8-7-11-10-5-1-3-9-4-2-6-12(14(9)10)15(11)16(13)18/h1-8,13,16-18H
Stored Murcko scaffold: c1cc2cccc3c2c(c1)C=4C=CCCC43

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.756; 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.

Toxicity Benchmark
Dataset #5 · 105777-13-7