Molecule card · MolClass #20717

2265

2265: 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: 20717
InChIKey: PJNIJOHEXAJXHR-RVKKMQEKSA-N
Canonical SMILES: COC(=O)CN2C(=O)C(CCCCC(=N)N)C1c3ccccc3(CC12)
Standard InChI: InChI=1S/C19H25N3O3/c1-25-17(23)11-22-15-10-12-6-2-3-7-13(12)18(15)14(19(22)24)8-4-5-9-16(20)21/h2-3,6-7,14-15,18H,4-5,8-11H2,1H3,(H3,20,21)/t14-,15+,18-/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3ccccc3CC12

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.486; 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 · 2265