Molecule card · MolClass #20361

1888

1888: 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: 20361
InChIKey: KZFKAYHQURWCNL-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n7nc(c6CCN(c3ccc(cc3)c5ccccc5(CN4CCC(O)CC4))C(=O)c67)C(F)(F)F
Standard InChI: InChI=1S/C32H29F3N6O3/c33-32(34,35)29-25-13-16-40(31(43)28(25)41(37-29)22-9-10-27-26(17-22)30(36)38-44-27)21-7-5-19(6-8-21)24-4-2-1-3-20(24)18-39-14-11-23(42)12-15-39/h1-10,17,23,42H,11-16,18H2,(H2,36,38)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCCC7)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.

No other molecules currently have this stored scaffold.

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: 113.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.354; 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 · 1888