Molecule card · MolClass #20768

2319

2319: 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: 20768
InChIKey: UWMOBFHBRYCOPF-QKMMQOFESA-N
Canonical SMILES: CCN(CC)C(=O)c1cccc(c1)c4ccc5CC2C(C(CCCCC(=N)N)C(=O)N2S(=O)(=O)c3ccccc3)c5(c4)
Standard InChI: InChI=1S/C33H38N4O4S/c1-3-36(4-2)32(38)25-12-10-11-22(19-25)23-17-18-24-21-29-31(28(24)20-23)27(15-8-9-16-30(34)35)33(39)37(29)42(40,41)26-13-6-5-7-14-26/h5-7,10-14,17-20,27,29,31H,3-4,8-9,15-16,21H2,1-2H3,(H3,34,35)/t27-,29+,31+/m1/s1
Stored Murcko scaffold: S(c1ccccc1)N2[CH]CC3c4cc(ccc4CC23)-c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.163; 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 · 2319