Molecule card · MolClass #21953

3554

3554: 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: 21953
InChIKey: MISOKRMZLXAKLN-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c4ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))c3cocc3(CO))c(c4)C(=O)O
Standard InChI: InChI=1S/C31H30N4O6/c1-17(2)13-34-29(37)20-6-10-24(26(12-20)31(39)40)23-9-5-19(27-16-41-15-21(27)14-36)11-25(23)30(38)35-22-7-3-18(4-8-22)28(32)33/h3-12,15-17,36H,13-14H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
Stored Murcko scaffold: o1ccc(c1)-c2ccc(-c3ccccc3)c([CH]Nc4ccccc4)c2

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.

3511#21910
3518#21917

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.33; 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 · 3554