Molecule card · MolClass #21980

3586

3586: 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: 21980
InChIKey: GKFBOXZXQWZDSW-DEYYWGMASA-N
Canonical SMILES: CC3(O)(CCC2CCC(C(=O)NCc1ccc(cc1)C(=N)N)N2C3(=O))
Standard InChI: InChI=1S/C18H24N4O3/c1-18(25)9-8-13-6-7-14(22(13)17(18)24)16(23)21-10-11-2-4-12(5-3-11)15(19)20/h2-5,13-14,25H,6-10H2,1H3,(H3,19,20)(H,21,23)/t13-,14-,18-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N3[CH]CCCC3CC2

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.

3643#22035
3782#22157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.101; 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 · 3586