Structure of molecule 23316

Molecule card · MolClass #23316

4999

4999: 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
23316
InChIKey
MYZCPKDNZHBRTN-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)Oc2ccc(cc2)C(C)NC(=O)CNC(=O)Nc3ccc(cc3)C(=N)N
Standard InChI
InChI=1S/C25H27N5O4/c1-16(17-5-9-21(10-6-17)34-22-13-11-20(33-2)12-14-22)29-23(31)15-28-25(32)30-19-7-3-18(4-8-19)24(26)27/h3-14,16H,15H2,1-2H3,(H3,26,27)(H,29,31)(H2,28,30,32)
Stored Murcko scaffold
O(c1ccccc1)c2ccc(cc2)CN[CH]CN[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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
138.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
461.514 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.33
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 · 4999