Molecule card · MolClass #3086

126370-99-8

126370-99-8: 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: 3086
InChIKey: WZFNBCNLDVGFHH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CN4C3c5ccccc5(c2ccccc2C34)
Standard InChI: InChI=1S/C22H19NO/c1-24-16-12-10-15(11-13-16)14-23-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(21)23/h2-13,21-22H,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CN2C3c4ccccc4-c5ccccc5C23

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.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.022; 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 · 126370-99-8