Structure of molecule 21307

Molecule card · MolClass #21307

2887

2887: 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
21307
InChIKey
YTPXTRPVTXEMKM-UHFFFAOYSA-N
Canonical SMILES
CC4=CN=C(NCCc1ccccc1)C(=O)N4(CC(=O)NCc2ccc3nccn3(c2(C)))
Standard InChI
InChI=1S/C24H26N6O2/c1-17-14-28-23(26-11-10-19-6-4-3-5-7-19)24(32)30(17)16-22(31)27-15-20-8-9-21-25-12-13-29(21)18(20)2/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,26,28)(H,27,31)
Stored Murcko scaffold
N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ccc4nccn4c3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
91.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.924
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 · 2887