Molecule card · MolClass #4532

70403-80-4

70403-80-4: 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: 4532
InChIKey: GBMJDWKCPRQQMY-UHFFFAOYSA-N
Canonical SMILES: COc2ccc3cc1c4c(CCN1(C))cc(OC)c(OC)c4(c3(c2))
Standard InChI: InChI=1S/C20H21NO3/c1-21-8-7-13-10-17(23-3)20(24-4)19-15-11-14(22-2)6-5-12(15)9-16(21)18(13)19/h5-6,9-11H,7-8H2,1-4H3
Stored Murcko scaffold: c1ccc2c(c1)cc3NCCc4cccc2c34

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.

398788#11160

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: 30.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.206; 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 · 70403-80-4