Molecule card · MolClass #20177

1703

1703: 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: 20177
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Canonical SMILES: CC(C)N1CCC(CC1)NC(=O)c5cc2ccccc2n5(Cc4cc3ccc(cc3s4)Cl)
Standard InChI: InChI=1S/C26H28ClN3OS/c1-17(2)29-11-9-21(10-12-29)28-26(31)24-14-18-5-3-4-6-23(18)30(24)16-22-13-19-7-8-20(27)15-25(19)32-22/h3-8,13-15,17,21H,9-12,16H2,1-2H3,(H,28,31)
Stored Murcko scaffold: s1c2ccccc2cc1Cn3c([CH]NC4CCNCC4)cc5ccccc53

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.04 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.908; 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 · 1703