Molecule card · MolClass #22904

4564

4564: 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: 22904
InChIKey: YFFJFNNXJFVMIK-VWLOTQADSA-N
Canonical SMILES: NCCc5ccc(cc5(CNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1ccccc12)))))Cl
Standard InChI: InChI=1S/C28H28ClN3O3/c29-20-12-11-18(13-14-30)19(16-20)17-31-26(33)25-10-5-15-32(25)27(34)28(35)23-8-3-1-6-21(23)22-7-2-4-9-24(22)28/h1-4,6-9,11-12,16,25,35H,5,10,13-15,17,30H2,(H,31,33)/t25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C3c4ccccc4-c5ccccc53)CCC2

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.

1733#20207
1745#20219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.994 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.668; 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 · 4564