Molecule card · MolClass #23228

4905

4905: 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: 23228
InChIKey: MMGXOGPDBICRQF-UHFFFAOYSA-N
Canonical SMILES: CC(C)N1CCC(CC1)NC(=O)c5cc2ccccc2n5(Cc3cc(on3)c4ccc(Cl)s4)
Standard InChI: InChI=1S/C25H27ClN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)
Stored Murcko scaffold: n1oc(cc1Cn2c([CH]NC3CCNCC3)cc4ccccc42)-c5sccc5

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.

1705#20179
1715#20189
3921#22288

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.027 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.825; 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 · 4905