Molecule card · MolClass #21529

3111

3111: 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: 21529
InChIKey: DAVPPEQYICAVFK-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n7nc(cc7(C(=O)N4CCc3cc(ccc34)c6ccccc6(CN5CCCC5)))C(F)(F)F
Standard InChI: InChI=1S/C31H27F3N6O2/c32-31(33,34)28-17-26(40(36-28)22-8-10-27-24(16-22)29(35)37-42-27)30(41)39-14-11-20-15-19(7-9-25(20)39)23-6-2-1-5-21(23)18-38-12-3-4-13-38/h1-2,5-10,15-17H,3-4,11-14,18H2,(H2,35,37)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5CC4)-c6ccccc6CN7CCCC7

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.798; 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 · 3111