Structure of molecule 18956

Molecule card · MolClass #18956

443

443: 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
18956
InChIKey
BFJZBNCCNIPTEK-UHFFFAOYSA-N
Canonical SMILES
COc2c(F)c(nc(Oc1cccc(c1)C(=N)N)c2(F))Oc3cccc(c3)C(=N)N
Standard InChI
InChI=1S/C20H17F2N5O3/c1-28-16-14(21)19(29-12-6-2-4-10(8-12)17(23)24)27-20(15(16)22)30-13-7-3-5-11(9-13)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)
Stored Murcko scaffold
n1c(Oc2ccccc2)cccc1Oc3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
140.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.645
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 443