Molecule card · MolClass #19405

909

909: 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: 19405
InChIKey: GOZOOJYBIIQGLI-HRCADAONSA-N
Canonical SMILES: NC(N)=NCCCC(C=O)NC(=O)C2CCCN2(C(=O)C(N)c1ccccc1)
Standard InChI: InChI=1S/C19H28N6O3/c20-16(13-6-2-1-3-7-13)18(28)25-11-5-9-15(25)17(27)24-14(12-26)8-4-10-23-19(21)22/h1-3,6-7,12,14-16H,4-5,8-11,20H2,(H,24,27)(H4,21,22,23)/t14-,15-,16+/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
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
3871#22240

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.335; 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 · 909