Molecule card · MolClass #21597

3180

3180: 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: 21597
InChIKey: JXRKSYPTADMDFW-XIRDDKMYSA-N
Canonical SMILES: CC(c1ccccc1)C(=O)N2CCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C20H29N5O3/c1-14(15-7-3-2-4-8-15)19(28)25-12-6-10-17(25)18(27)24-16(13-26)9-5-11-23-20(21)22/h2-4,7-8,13-14,16-17H,5-6,9-12H2,1H3,(H,24,27)(H4,21,22,23)/t14-,16-,17-/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
3244#21658
3871#22240

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.937; 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 · 3180