Molecule card · MolClass #22845

4503

4503: 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: 22845
InChIKey: JLNWZEIIEIIPES-OBONGRFPSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(c1ccc(c(c1)Cl)Cl)C(=O)N2CCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C24H34Cl2N6O5/c1-24(2,3)37-23(36)31-19(14-8-9-16(25)17(26)12-14)21(35)32-11-5-7-18(32)20(34)30-15(13-33)6-4-10-29-22(27)28/h8-9,12-13,15,18-19H,4-7,10-11H2,1-3H3,(H,30,34)(H,31,36)(H4,27,28,29)/t15?,18-,19?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCC2

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.

25#18561
606#19116
858#19364
885#19386
909#19405
920#19412
960#19449
985#19474
1295#19784
1672#20146
2362#20810
2472#20915
2479#20920
2483#20924
2491#20932
2511#20952
2516#20957
2579#21012
3180#21597
3244#21658

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.656; 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 · 4503