Molecule card · MolClass #21277

2853

2853: 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: 21277
InChIKey: BMORWMVRWCHRDH-GOTSBHOMSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCN(C(CC(=O)N1CCCCC1)C2(=O))S(=O)(=O)Cc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C29H40N8O6S2/c30-29(31)33-11-7-10-22(26(40)27-32-12-17-44-27)34-24(38)19-36-15-16-37(45(42,43)20-21-8-3-1-4-9-21)23(28(36)41)18-25(39)35-13-5-2-6-14-35/h1,3-4,8-9,12,17,22-23H,2,5-7,10-11,13-16,18-20H2,(H,34,38)(H4,30,31,33)/t22-,23-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(N(SCc3ccccc3)CC2)C[CH]N4CCCCC4

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.

4348#22698

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 660.811 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.191; 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 · 2853