Molecule card · MolClass #23046

4713

4713: 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: 23046
InChIKey: OCKGVPVUNMXCGU-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCC2CNC(N)=NC2)
Standard InChI: InChI=1S/C20H27N7O2/c1-14-9-24-18(22-8-7-15-5-3-2-4-6-15)19(29)27(14)13-17(28)23-10-16-11-25-20(21)26-12-16/h2-6,9,16H,7-8,10-13H2,1H3,(H,22,24)(H,23,28)(H3,21,25,26)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCC3CN=CNC3

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.

4141#22498

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.279; 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 · 4713