Molecule card · MolClass #22856

4514

4514: 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: 22856
InChIKey: VMLNLZZDRVQUJX-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C25H26N6O3/c1-16(17-7-9-19(10-8-17)24(33)30-20-5-3-2-4-6-20)29-22(32)15-28-25(34)31-21-13-11-18(12-14-21)23(26)27/h2-14,16H,15H2,1H3,(H3,26,27)(H,29,32)(H,30,33)(H2,28,31,34)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NC[CH]NCc2ccc(cc2)[CH]Nc3ccccc3

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.905; 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 · 4514