Molecule card · MolClass #22016

3623

3623: 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: 22016
InChIKey: DRMJNGLMBABUPT-AVRDEDQJSA-N
Canonical SMILES: CCOC(=O)CN(C)C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C26H36N6O6S/c1-3-38-24(34)17-31(2)25(35)22(14-23(33)29-15-18-7-6-12-32(16-18)26(27)28)30-39(36,37)21-11-10-19-8-4-5-9-20(19)13-21/h4-5,8-11,13,18,22,30H,3,6-7,12,14-17H2,1-2H3,(H3,27,28)(H,29,33)/t18-,22-/m0/s1
Stored Murcko scaffold: S(NCC[CH]NCC1CNCCC1)c2ccc3ccccc3c2

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.

1169#19658
2733#21161
3585#21979

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.038; 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 · 3623