Molecule card · MolClass #22712

4363

4363: 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: 22712
InChIKey: DCNVUHVHEPXIIJ-HFXSEVENSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C5CC2CCCCC2N5(C(=O)C(NC(=O)C(O)Cc3ccccc3)C4CCCCC4)
Standard InChI: InChI=1S/C34H45N5O4/c35-31(36)25-17-15-23(16-18-25)21-37-32(41)28-20-26-13-7-8-14-27(26)39(28)34(43)30(24-11-5-2-6-12-24)38-33(42)29(40)19-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,24,26-30,40H,2,5-8,11-14,19-21H2,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-,28-,29+,30?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]C(N[CH]CCc3ccccc3)C4CCCCC4)C5CCCCC5C2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.753 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.951; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4363