Molecule card · MolClass #19125

615

615: 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: 19125
InChIKey: AHDWSFPNTNCKFB-SQNIBIBYSA-N
Canonical SMILES: CCC(=O)N1CC(CC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl))OCc2ccccc2
Standard InChI: InChI=1S/C22H32ClN5O4/c1-2-20(30)28-13-16(32-14-15-7-4-3-5-8-15)11-18(28)21(31)27-17(19(29)12-23)9-6-10-26-22(24)25/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H,27,31)(H4,24,25,26)/t16-,17+,18+/m1/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.

595#19105
605#19115

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.974 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.734; 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 · 615