Molecule card · MolClass #23385

5069

5069: 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: 23385
InChIKey: UKNFGTDGTJBATH-MTQWGCILSA-N
Canonical SMILES: CC(CC(=O)N2CCCC2(C(=O)NCC1CCC(N)CC1))(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C28H37N3O2/c1-28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)19-26(32)31-18-8-13-25(31)27(33)30-20-21-14-16-24(29)17-15-21/h2-7,9-12,21,24-25H,8,13-20,29H2,1H3,(H,30,33)/t21?,24?,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)C[CH]N3CCCC3[CH]NCC4CCCCC4

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.

1089#19578
2109#20576
3952#22318
4063#22423
4262#22614

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.613 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.457; 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 · 5069