Molecule card · MolClass #19525

1036

1036: 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: 19525
InChIKey: LYRAUVQNSQSXKF-OATREDKOSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CNC(=O)c1cnccn1)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C23H31N9O6S/c24-23(25)32-10-4-7-16(22(32)36)30-19(33)13-29-21(35)18(12-28-20(34)17-11-26-8-9-27-17)31-39(37,38)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16,18,22,31,36H,4,7,10,12-14H2,(H3,24,25)(H,28,34)(H,29,35)(H,30,33)/t16-,18+,22?/m0/s1
Stored Murcko scaffold: n1ccnc(c1)[CH]NCC([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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 240.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.732; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1036