Molecule card · MolClass #21487

3068

3068: 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: 21487
InChIKey: CTNVRGOKCPAVEY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n6nc(C#N)c5N=CN(c2ccc(cc2)c4ccccc4(CN3CCCC3))C(=O)c56
Standard InChI: InChI=1S/C30H26N6O2/c1-38-25-14-12-24(13-15-25)36-29-28(27(18-31)33-36)32-20-35(30(29)37)23-10-8-21(9-11-23)26-7-3-2-6-22(26)19-34-16-4-5-17-34/h2-3,6-15,20H,4-5,16-17,19H2,1H3
Stored Murcko scaffold: N1=CN([CH]c2c1cnn2-c3ccccc3)c4ccc(cc4)-c5ccccc5CN6CCCC6

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.

3074#21492
3939#22306

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.54; 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 · 3068