Molecule card · MolClass #22437

4078

4078: 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: 22437
InChIKey: HTFPPBKBNFBYAI-ZOQLTMJBSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)C4CC4(c2ccccc2)(c3ccccc3))
Standard InChI: InChI=1S/C28H35N3O2/c29-23-15-13-20(14-16-23)19-30-26(32)25-12-7-17-31(25)27(33)24-18-28(24,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,20,23-25H,7,12-19,29H2,(H,30,32)/t20?,23?,24?,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2(c3ccccc3)CC2[CH]N4CCCC4[CH]NCC5CCCCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.841; 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 · 4078