Molecule card · MolClass #21036

2605

2605: 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: 21036
InChIKey: PTDUDCRDRXTZTQ-MBMZGMDYSA-N
Canonical SMILES: COc1cc(C)c(c(C)c1(C))S(=O)(=O)NC(CC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc3c(N)nccc3(c2))C(=O)N4CCCCC4
Standard InChI: InChI=1S/C35H47N5O7S/c1-21-17-29(46-7)22(2)23(3)31(21)48(44,45)39-27(20-30(41)47-35(4,5)6)33(42)38-28(34(43)40-15-9-8-10-16-40)19-24-11-12-26-25(18-24)13-14-37-32(26)36/h11-14,17-18,27-28,39H,8-10,15-16,19-20H2,1-7H3,(H2,36,37)(H,38,42)/t27-,28?/m0/s1
Stored Murcko scaffold: n1ccc2cc(ccc2c1)CC([CH]N3CCCCC3)N[CH]CNSc4ccccc4

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.

1541#20025

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 681.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.974; 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 · 2605