Molecule card · MolClass #6712

61845-52-1

61845-52-1: 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: 6712
InChIKey: WHWNWGZBTBUGCW-UHFFFAOYSA-N
Canonical SMILES: CCOC3=CC(c1ccccc1)(c2ccccc2)N(O)c4ccccc34
Standard InChI: InChI=1S/C23H21NO2/c1-2-26-22-17-23(18-11-5-3-6-12-18,19-13-7-4-8-14-19)24(25)21-16-10-9-15-20(21)22/h3-17,25H,2H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2(C=Cc3ccccc3N2)c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.465; 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 · 61845-52-1