Molecule card · MolClass #21983

3589

3589: 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: 21983
InChIKey: AREGJMORGJFWDY-UHFFFAOYSA-O
Canonical SMILES: Cc5cccc4c5(cc(C(=O)NCc1ccc(cc1)[N+](C)(C)Cc2ccccc2)n4(Cc3cccc(c3)C(=N)N))
Standard InChI: InChI=1S/C34H35N5O/c1-24-9-7-14-31-30(24)20-32(38(31)22-27-12-8-13-28(19-27)33(35)36)34(40)37-21-25-15-17-29(18-16-25)39(2,3)23-26-10-5-4-6-11-26/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
Stored Murcko scaffold: c1ccc(cc1)Cn2c([CH]NCc3ccc(cc3)[NH2+]Cc4ccccc4)cc5ccccc52

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.49; 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 · 3589