Molecule card · MolClass #20000

1513

1513: 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: 20000
InChIKey: KAGLWQUWUNBAOO-MYFVLZFPSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N2CCCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[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.

237#18753
256#18772
339#18852
564#19074
574#19084
1305#19794
1314#19803
1381#19870
2088#20556
2130#20597
2454#20901
2716#21144
2729#21157
2803#21231
3190#21607
3616#22009
4163#22518
4311#22662
4808#23136
4836#23163

View all molecules with this scaffold →

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.451; 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 · 1513