Molecule card · MolClass #22835

4492

4492: 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: 22835
InChIKey: Not recorded
Canonical SMILES: NC(C(=O)N2CCCC2(C(=O)NCC#Cc1c[nH]cn1))C(c3ccccc3)c4ccccc4
Standard InChI: null
Stored Murcko scaffold: C(#CCN[CH]C1N([CH]CC(c2ccccc2)c3ccccc3)CCC1)c4nc[nH]c4

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.

813#19320
1792#20266
2568#21001
2573#21006
2604#21035
3800#22173
4317#22668

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.624; 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 · 4492