Molecule card · MolClass #22584

4232

4232: 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: 22584
InChIKey: ILFVJSGGVQDQIN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2cc(ccc2(OCc1ccccc1))C(C)NC(=O)CNC(=O)Nc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C27H29N5O5/c1-17(31-24(33)15-30-27(35)32-21-11-8-19(9-12-21)25(28)29)20-10-13-23(22(14-20)26(34)36-2)37-16-18-6-4-3-5-7-18/h3-14,17H,15-16H2,1-2H3,(H3,28,29)(H,31,33)(H2,30,32,35)
Stored Murcko scaffold: O(c1ccc(cc1)CN[CH]CN[CH]Nc2ccccc2)Cc3ccccc3

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.

1101#19590
3385#21788

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.495; 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 · 4232