Molecule card · MolClass #19213

703

703: 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: 19213
InChIKey: DBUMLGUZNUTCBH-WTZZRBGHSA-N
Canonical SMILES: NC(=N)N6CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)c5nc4ccccc4s5)C6
Standard InChI: InChI=1S/C38H43N7O4S/c39-38(40)44-20-10-16-28(23-44)21-30(35(48)36-42-29-17-7-8-18-32(29)50-36)41-33(46)24-45-31(22-27-13-5-2-6-14-27)37(49)43(25-34(45)47)19-9-15-26-11-3-1-4-12-26/h1-8,11-14,17-18,28,30-31H,9-10,15-16,19-25H2,(H3,39,40)(H,41,46)/t28?,30-,31+/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]CN3[CH]CN([CH]C3Cc4ccccc4)CCCc5ccccc5)CC6CNCCC6

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: 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: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 693.86 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.389; 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 · 703