Structure of molecule 20345

Molecule card · MolClass #20345

1871

1871: 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
20345
InChIKey
KZAQAXHOSKDNPX-UHFFFAOYSA-N
Canonical SMILES
Nc1noc2ccc(cc12)n7nc(c6CCN(c3ccc(cc3)c5ccccc5(CN4CCNCC4))C(=O)c67)C(F)(F)F
Standard InChI
InChI=1S/C31H28F3N7O2/c32-31(33,34)28-24-11-14-40(30(42)27(24)41(37-28)22-9-10-26-25(17-22)29(35)38-43-26)21-7-5-19(6-8-21)23-4-2-1-3-20(23)18-39-15-12-36-13-16-39/h1-10,17,36H,11-16,18H2,(H2,35,38)
Stored Murcko scaffold
n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCNCC7)CC4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
105.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
587.596 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.924
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 · 1871