Molecule card · MolClass #22847

4505

4505: 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: 22847
InChIKey: WONPGIGMVCAFNO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)NCc5ccccc5
Standard InChI: InChI=1S/C31H31N5O6/c32-30(33)22-6-11-26-23(16-22)17-27(42-26)31(39)36-14-12-35(13-15-36)29(38)20-41-25-9-7-24(8-10-25)40-19-28(37)34-18-21-4-2-1-3-5-21/h1-11,16-17H,12-15,18-20H2,(H3,32,33)(H,34,37)
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN([CH]COc4ccc(OC[CH]NCc5ccccc5)cc4)CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.863; 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 · 4505