Molecule card · MolClass #23091

4762

4762: 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: 23091
InChIKey: XBCIKUZXKQMGHW-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1(F))C2=NCCN2(C))n(n3)c4cc5ccccc5(cc4(F))
Standard InChI: InChI=1S/C25H21F2N5O/c1-15-11-23(32(30-15)22-14-17-6-4-3-5-16(17)12-20(22)27)25(33)29-21-8-7-18(13-19(21)26)24-28-9-10-31(24)2/h3-8,11-14H,9-10H2,1-2H3,(H,29,33)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)C3=NCCN3)n1-c4ccc5ccccc5c4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.264; 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 · 4762