Molecule card · MolClass #21386

2967

2967: 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: 21386
InChIKey: ARIHJQCCGOLEBN-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc4ccc5cc(C(=O)N(C)C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C30H34N6O2/c1-19(31)35-12-10-25(11-13-35)38-26-9-8-22-16-28(30(37)34(2)3)36(27(22)17-26)18-20-4-5-21-6-7-23(29(32)33)15-24(21)14-20/h4-9,14-17,25,31H,10-13,18H2,1-3H3,(H3,32,33)
Stored Murcko scaffold: O(c1ccc2ccn(c2c1)Cc3ccc4ccccc4c3)C5CCNCC5

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.

1619#20093
1663#20137
4592#22932
5048#23364

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.934; 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 · 2967