Molecule card · MolClass #21140

2712

2712: 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: 21140
InChIKey: WKDSOFLIZLFPJH-LITSAYRRSA-N
Canonical SMILES: Cc4cc(N)nc(C)c4(CNC(=O)C3CCCN3(C(=O)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c2ccccc2))
Standard InChI: InChI=1S/C33H41N5O4/c1-21-19-27(34)36-22(2)25(21)20-35-30(39)26-17-12-18-38(26)31(40)29(37-32(41)42-33(3,4)5)28(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h6-11,13-16,19,26,28-29H,12,17-18,20H2,1-5H3,(H2,34,36)(H,35,39)(H,37,41)/t26-,29+/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

8#18613
817#19324
1119#19608
1148#19637
2627#21058
3884#22252

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 571.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.858; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2712