Molecule card · MolClass #20613

2149

2149: 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: 20613
InChIKey: CFYCIRYGCWTVNU-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C4=CCCC4(C(=O)N3CCc2ccccc23)
Standard InChI: InChI=1S/C23H24N4O2/c24-21(25)17-10-8-15(9-11-17)14-26-22(28)18-5-3-6-19(18)23(29)27-13-12-16-4-1-2-7-20(16)27/h1-2,4-5,7-11,19H,3,6,12-14H2,(H3,24,25)(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2=CCCC2[CH]N3c4ccccc4CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.341; 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 · 2149