Molecule card · MolClass #20944

2503

2503: 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: 20944
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Canonical SMILES: NCc1cccc(c1)NC(=O)CN4CCCCC(NC(=O)CC(c2ccccc2)c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C30H34N4O3/c31-20-22-10-9-15-25(18-22)32-29(36)21-34-17-8-7-16-27(30(34)37)33-28(35)19-26(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-6,9-15,18,26-27H,7-8,16-17,19-21,31H2,(H,32,36)(H,33,35)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CN2[CH]C(N[CH]CC(c3ccccc3)c4ccccc4)CCCC2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.468; 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 · 2503