Molecule card · MolClass #18606

87

87: 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: 18606
InChIKey: AYLMXRKNVSOXFZ-UHFFFAOYSA-N
Canonical SMILES: CC4=CN=C(NCC1(CCC1)c2ccc(cc2)Cl)C(=O)N4(CC(=O)NCc3cnc(N)cn3)
Standard InChI: InChI=1S/C23H26ClN7O2/c1-15-9-29-21(30-14-23(7-2-8-23)16-3-5-17(24)6-4-16)22(33)31(15)13-20(32)28-11-18-10-27-19(25)12-26-18/h3-6,9-10,12H,2,7-8,11,13-14H2,1H3,(H2,25,27)(H,28,32)(H,29,30)
Stored Murcko scaffold: n1ccnc(c1)CN[CH]CN2C=CN=C([CH]2)NCC3(c4ccccc4)CCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.952 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.399; 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 · 87