Molecule card · MolClass #21534

3116

3116: 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: 21534
InChIKey: CADZMYPNJCAWKC-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n6nc(cc6(C(=O)N4CCCCc3cc(ccc34)c5ccccc5S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C28H23F3N6O4S/c29-28(30,31)25-15-22(37(34-25)18-9-11-23-20(14-18)26(32)35-41-23)27(38)36-12-4-3-5-17-13-16(8-10-21(17)36)19-6-1-2-7-24(19)42(33,39)40/h1-2,6-11,13-15H,3-5,12H2,(H2,32,35)(H2,33,39,40)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5CCCC4)-c6ccccc6

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: 7; 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: 158.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 596.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.716; 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 · 3116