Molecule card · MolClass #22291

3924

3924: 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: 22291
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1c2cc(ccc2(CCN1(C)))C5CC5(c3ccc4cc(ccc4(c3))C(=N)N)
Standard InChI: InChI=1S/C27H31N3/c1-16(2)26-25-14-21(7-4-17(25)10-11-30(26)3)24-15-23(24)20-8-5-19-13-22(27(28)29)9-6-18(19)12-20/h4-9,12-14,16,23-24,26H,10-11,15H2,1-3H3,(H3,28,29)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)C3CC3c4ccc5c(c4)CNCC5

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: 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: 53.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.121; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3924