Molecule card · MolClass #22548

4195

4195: 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: 22548
InChIKey: CJTFSCISEKIFOH-OWOJBTEDSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCNC(=O)c2cc1nnc(O)cc1s2)c3
Standard InChI: InChI=1S/C17H15N5O3S/c18-16(19)10-3-4-12(23)9(6-10)2-1-5-20-17(25)14-7-11-13(26-14)8-15(24)22-21-11/h1-4,6-8,23H,5H2,(H3,18,19)(H,20,25)(H,22,24)/b2-1+
Stored Murcko scaffold: n1nc2cc(sc2cc1)[CH]NCC=Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.672; 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 · 4195