Molecule card · MolClass #20207

1733

1733: 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: 20207
InChIKey: PONGUFKMSRZNKQ-DEOSSOPVSA-N
Canonical SMILES: NCc5ccc(cc5(CNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1ccccc12)))))Cl
Standard InChI: InChI=1S/C27H26ClN3O3/c28-19-12-11-17(15-29)18(14-19)16-30-25(32)24-10-5-13-31(24)26(33)27(34)22-8-3-1-6-20(22)21-7-2-4-9-23(21)27/h1-4,6-9,11-12,14,24,34H,5,10,13,15-16,29H2,(H,30,32)/t24-/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.

1745#20219
4564#22904

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.968 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.51; 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 · 1733