Molecule card · MolClass #21242

2814

2814: 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: 21242
InChIKey: LIVYMCKUUONWDZ-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccncc2)
Standard InChI: InChI=1S/C21H23N5O2/c1-16-13-25-20(23-12-9-17-5-3-2-4-6-17)21(28)26(16)15-19(27)24-14-18-7-10-22-11-8-18/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,23,25)(H,24,27)
Stored Murcko scaffold: n1ccc(cc1)CN[CH]CN2C=CN=C([CH]2)NCCc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.306; 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 · 2814