Molecule card · MolClass #21721

3312

3312: 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: 21721
InChIKey: WLRAVKVAWRRKIZ-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n7nc(c6CCN(c3ccc(cc3)c5ccccc5(CN4CCOCC4))C(=O)c67)C(F)(F)F
Standard InChI: InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-11-12-39(30(41)27(24)40(36-28)22-9-10-26-25(17-22)29(35)37-43-26)21-7-5-19(6-8-21)23-4-2-1-3-20(23)18-38-13-15-42-16-14-38/h1-10,17H,11-16,18H2,(H2,35,37)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCOCC7)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.12; 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 · 3312