Molecule card · MolClass #20081

1607

1607: 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: 20081
InChIKey: GJAVWABPSVJBPB-CSKARUKUSA-N
Canonical SMILES: COC(=O)C=Cc3cn(CC(=O)N1CCC(CC1)Cc2ccccc2)c4ccc(cc34)C(=N)N
Standard InChI: InChI=1S/C27H30N4O3/c1-34-26(33)10-8-22-17-31(24-9-7-21(27(28)29)16-23(22)24)18-25(32)30-13-11-20(12-14-30)15-19-5-3-2-4-6-19/h2-10,16-17,20H,11-15,18H2,1H3,(H3,28,29)/b10-8+
Stored Murcko scaffold: c1ccc(cc1)CC2CCN([CH]Cn3ccc4ccccc43)CC2

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.

1590#20064
1628#20102
1670#20144
2946#21365
2969#21388
3275#21688
4265#22617

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.346; 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 · 1607