Molecule card · MolClass #20358

1884

1884: 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: 20358
InChIKey: OKBAPMZESMJOQK-UHFFFAOYSA-N
Canonical SMILES: CCN(C)Cc6ccccc6(c1ccc(cc1)N4CCc5c(nn(c2ccc3onc(N)c3(c2))c5(C4(=O)))C(F)(F)F)
Standard InChI: InChI=1S/C30H27F3N6O2/c1-3-37(2)17-19-6-4-5-7-22(19)18-8-10-20(11-9-18)38-15-14-23-26(29(38)40)39(35-27(23)30(31,32)33)21-12-13-25-24(16-21)28(34)36-41-25/h4-13,16H,3,14-15,17H2,1-2H3,(H2,34,36)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6)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.

1868#20342
3073#21491
3384#21787
4052#22412
4576#22916

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: 560.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.943; 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 · 1884