Molecule card · MolClass #19942

1454

1454: 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: 19942
InChIKey: ACXCBNGYJVXXMN-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc5c(c2)OCC(=O)N5(Cc3cc(no3)c4cccc(c4)C(=N)N)
Standard InChI: InChI=1S/C26H28N6O4/c1-16(27)31-9-7-19(8-10-31)35-20-5-6-23-24(13-20)34-15-25(33)32(23)14-21-12-22(30-36-21)17-3-2-4-18(11-17)26(28)29/h2-6,11-13,19,27H,7-10,14-15H2,1H3,(H3,28,29)
Stored Murcko scaffold: n1oc(cc1-c2ccccc2)CN3[CH]COc4cc(OC5CCNCC5)ccc43

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.014; 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 · 1454