Molecule card · MolClass #22047

3655

3655: 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: 22047
InChIKey: HBBDFTMFTGYXBM-ONHYFPECSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)CC3c4ccccc4(C=Cc2ccccc23))
Standard InChI: InChI=1S/C29H35N3O2/c30-23-15-11-20(12-16-23)19-31-29(34)27-10-5-17-32(27)28(33)18-26-24-8-3-1-6-21(24)13-14-22-7-2-4-9-25(22)26/h1-4,6-9,13-14,20,23,26-27H,5,10-12,15-19,30H2,(H,31,34)/t20?,23?,27-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)C=Cc3ccccc3C2C[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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.148; 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 · 3655