Molecule card · MolClass #20182

1708

1708: 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: 20182
InChIKey: OOFRCFJPOZMMHV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(ccc2(c1))C6CC6(c4ccc5CCN=C(C3CCCCC3)c5(c4))
Standard InChI: InChI=1S/C29H31N3/c30-29(31)24-11-8-20-14-22(10-7-21(20)15-24)25-17-26(25)23-9-6-18-12-13-32-28(27(18)16-23)19-4-2-1-3-5-19/h6-11,14-16,19,25-26H,1-5,12-13,17H2,(H3,30,31)
Stored Murcko scaffold: N1=C(c2cc(ccc2CC1)C3CC3c4ccc5ccccc5c4)C6CCCCC6

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: 62.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.187; 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 · 1708