Molecule card · MolClass #23320

5003

5003: 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: 23320
InChIKey: PDEQARFHQBYMQI-DEOSSOPVSA-N
Canonical SMILES: NC(=N)c1cccc(c1)NC(C(=O)Nc2ccc(cc2)N3CCCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C26H27N5O2/c27-25(28)19-9-6-10-21(17-19)29-24(18-7-2-1-3-8-18)26(33)30-20-12-14-22(15-13-20)31-16-5-4-11-23(31)32/h1-3,6-10,12-15,17,24,29H,4-5,11,16H2,(H3,27,28)(H,30,33)/t24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)NC([CH]Nc2ccc(cc2)N3[CH]CCCC3)c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.323; 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 · 5003