Molecule card · MolClass #23248

4926

4926: 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: 23248
InChIKey: BRLTVGDGMKFKFB-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc6ccccc6(c5ccc4c(CCN4(C(=O)c3cc(nn3(c1ccc2onc(N)c2(c1)))C(F)(F)F))c5)
Standard InChI: InChI=1S/C29H25F3N6O2/c1-36(2)16-19-5-3-4-6-21(19)17-7-9-23-18(13-17)11-12-37(23)28(39)24-15-26(29(30,31)32)34-38(24)20-8-10-25-22(14-20)27(33)35-40-25/h3-10,13-15H,11-12,16H2,1-2H3,(H2,33,35)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5CC4)-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.

1979#20450
1998#20469
4365#22714

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.292; 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 · 4926