Molecule card · MolClass #2730

96918-15-9

96918-15-9: 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: 2730
InChIKey: KFPZWTIZYXINPM-UHFFFAOYSA-N
Canonical SMILES: c2cc3ccc4cc1ccoc1c5ccc(c2)c3c45
Standard InChI: InChI=1S/C18H10O/c1-2-11-4-5-13-10-14-8-9-19-18(14)15-7-6-12(3-1)16(11)17(13)15/h1-10H
Stored Murcko scaffold: o1ccc2cc3ccc4cccc5ccc(c12)c3c45

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.

96918-17-1#9082

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: 13.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 242.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.189; 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 · 96918-15-9
Ames Categorization
Dataset #6 · 96918-15-9