Molecule card · MolClass #21475

3056

3056: 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: 21475
InChIKey: JMYLAWWVHLJYJL-UHFFFAOYSA-N
Canonical SMILES: COc5ccc(CCN(Cc1ccc2ccc(cc2(c1))C(=N)N)C(=O)c4cccc3ccccc34)cc5(OC)
Standard InChI: InChI=1S/C33H31N3O3/c1-38-30-15-11-22(19-31(30)39-2)16-17-36(33(37)29-9-5-7-25-6-3-4-8-28(25)29)21-23-10-12-24-13-14-26(32(34)35)20-27(24)18-23/h3-15,18-20H,16-17,21H2,1-2H3,(H3,34,35)
Stored Murcko scaffold: c1ccc(cc1)CCN([CH]c2cccc3ccccc32)Cc4ccc5ccccc5c4

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.

2984#21403

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.851; 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.

Thrombin Molecule Binding
Dataset #14 · 3056