Molecule card · MolClass #19105

595

595: 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: 19105
InChIKey: ZCLKPUGNAWCVGJ-BZSNNMDCSA-N
Canonical SMILES: CC(=O)N1CC(CC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl))OCc2ccccc2
Standard InChI: InChI=1S/C21H30ClN5O4/c1-14(28)27-12-16(31-13-15-6-3-2-4-7-15)10-18(27)20(30)26-17(19(29)11-22)8-5-9-25-21(23)24/h2-4,6-7,16-18H,5,8-13H2,1H3,(H,26,30)(H4,23,24,25)/t16-,17-,18-/m0/s1
Stored Murcko scaffold: [N]1CCC(OCc2ccccc2)C1

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.

605#19115
615#19125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.948 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.481; 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 · 595