Molecule card · MolClass #20188

1714

1714: 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: 20188
InChIKey: APXAIXPMIFECKD-OZAIVSQSSA-N
Canonical SMILES: CC(C)C2=NCCc1ccc(cc12)C5CC5(c3ccc4cc(ccc4(c3))C(=N)N)
Standard InChI: InChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)/t22?,23-/m1/s1
Stored Murcko scaffold: N1=Cc2cc(ccc2CC1)C3CC3c4ccc5ccccc5c4

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.

1695#20169

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.82; 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 · 1714