Molecule card · MolClass #6388

118745-15-6

118745-15-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6388
InChIKey: ICRDTHCKNWXAFG-UHFFFAOYSA-N
Canonical SMILES: O=Nc2c1ccccc1c3ccc4cccc5ccc2c3c45
Standard InChI: InChI=1S/C20H11NO/c22-21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
Stored Murcko scaffold: c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45

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.

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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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.952; 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 · 118745-15-6
Ames Categorization
Dataset #6 · 118745-15-6