Molecule card · MolClass #23035

4702

4702: 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: 23035
InChIKey: NHRHUJASDVKCES-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(NCCc1ccccc1)n4nc(Nc2cc(ccc2(C))Cl)nc4(n3)
Standard InChI: InChI=1S/C21H21ClN6/c1-14-8-9-17(22)13-18(14)25-20-26-21-24-15(2)12-19(28(21)27-20)23-11-10-16-6-4-3-5-7-16/h3-9,12-13,23H,10-11H2,1-2H3,(H,25,27)
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)n3nc(nc13)Nc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.885 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.782; 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 · 4702