Molecule card · MolClass #21077

2647

2647: 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: 21077
InChIKey: OVMOWLWODHONQF-WEAPTXNRSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1ccc(O)nc1)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C25H34N8O7S/c26-25(27)33-12-4-7-19(24(33)38)31-21(35)14-30-23(37)18(32-41(39,40)15-16-5-2-1-3-6-16)10-11-28-22(36)17-8-9-20(34)29-13-17/h1-3,5-6,8-9,13,18-19,24,32,38H,4,7,10-12,14-15H2,(H3,26,27)(H,28,36)(H,29,34)(H,30,37)(H,31,35)/t18-,19+,24?/m1/s1
Stored Murcko scaffold: n1cccc(c1)[CH]NCCC([CH]NC[CH]NC2CNCCC2)NSCc3ccccc3

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.

1035#19524
3879#22247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 248.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.111; 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 · 2647