Molecule card · MolClass #19671

1182

1182: 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: 19671
InChIKey: MDHOZAHQYJBBTJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)NN2CCOC(CC(=O)NCc1ccc(cc1)C(=N)N)C2(=O)
Standard InChI: InChI=1S/C18H25N5O5/c1-11(2)28-18(26)22-23-7-8-27-14(17(23)25)9-15(24)21-10-12-3-5-13(6-4-12)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H3,19,20)(H,21,24)(H,22,26)
Stored Murcko scaffold: [N]1[CH]C(OCC1)C[CH]NCc2ccccc2

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.

4521#22863

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.99; 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 · 1182