Molecule card · MolClass #20411

1940

1940: 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: 20411
InChIKey: FVYGXQLKUXZGOL-RPWUZVMVSA-N
Canonical SMILES: CCOC(=O)CNC(CCc1ccc(O)cc1)C(=O)N3CCCC3(C(=O)NCc2cc(ccc2(CN))Cl)
Standard InChI: InChI=1S/C27H35ClN4O5/c1-2-37-25(34)17-30-23(12-7-18-5-10-22(33)11-6-18)27(36)32-13-3-4-24(32)26(35)31-16-20-14-21(28)9-8-19(20)15-29/h5-6,8-11,14,23-24,30,33H,2-4,7,12-13,15-17,29H2,1H3,(H,31,35)/t23-,24+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCCc3ccccc3)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.

3130#21548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.045 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.422; 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 · 1940