Molecule card · MolClass #20809

2361

2361: 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: 20809
InChIKey: INJGCNYLOZFBRY-SNAWJCMRSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)C(=O)NCC=Cc2cc(ccc2(O))C(=N)N
Standard InChI: InChI=1S/C21H25N3O2/c1-21(2,3)17-9-6-14(7-10-17)20(26)24-12-4-5-15-13-16(19(22)23)8-11-18(15)25/h4-11,13,25H,12H2,1-3H3,(H3,22,23)(H,24,26)/b5-4+
Stored Murcko scaffold: c1ccc(cc1)C=CCN[CH]c2ccccc2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.76; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2361