Molecule card · MolClass #23038

4705

4705: 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: 23038
InChIKey: KWXHTGARBNTADQ-OAQYLSRUSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n7nc(c6NCN(c3ccc(cc3)c5ccccc5(CN4CCC(O)C4))C(=O)c67)C(F)(F)F
Standard InChI: InChI=1S/C30H26F3N7O3/c31-30(32,33)27-25-26(40(36-27)20-9-10-24-23(13-20)28(34)37-43-24)29(42)39(16-35-25)19-7-5-17(6-8-19)22-4-2-1-3-18(22)14-38-12-11-21(41)15-38/h1-10,13,21,35,41H,11-12,14-16H2,(H2,34,37)/t21-/m1/s1
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4NCN([CH]c43)c5ccc(cc5)-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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.723; 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 · 4705