Molecule card · MolClass #21434

3015

3015: 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: 21434
InChIKey: HCFOEEBQYUNBBT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C2(Cc3ccccc3(C2))NC(=O)C4(CCCC4)NCC(=O)O
Standard InChI: InChI=1S/C26H31N5O4/c27-22(28)18-9-7-17(8-10-18)15-29-23(34)26(13-19-5-1-2-6-20(19)14-26)31-24(35)25(11-3-4-12-25)30-16-21(32)33/h1-2,5-10,30H,3-4,11-16H2,(H3,27,28)(H,29,34)(H,31,35)(H,32,33)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2(N[CH]C3CCCC3)Cc4ccccc4C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.78; 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 · 3015