Molecule card · MolClass #22784

4439

4439: 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: 22784
InChIKey: DTSMPTXIOQHBJW-OIKPOIBNSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)OCC(CCCN=C(N)N)NC(=O)C3CCCN3(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)
Standard InChI: InChI=1S/C33H46N6O7/c1-33(2,3)46-32(43)38-26(20-22-10-6-5-7-11-22)29(41)39-19-9-13-27(39)28(40)37-24(12-8-18-36-31(34)35)21-45-30(42)23-14-16-25(44-4)17-15-23/h5-7,10-11,14-17,24,26-27H,8-9,12-13,18-21H2,1-4H3,(H,37,40)(H,38,43)(H4,34,35,36)/t24-,26+,27-/m0/s1
Stored Murcko scaffold: O([CH]c1ccccc1)CCN[CH]C2N([CH]CCc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.756 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.609; 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 · 4439