Molecule card · MolClass #20140

1666

1666: 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: 20140
InChIKey: NSBCPJHADHWACD-UHFFFAOYSA-N
Canonical SMILES: Cc1nccn1c5ccc(NC(=O)c4cc(nn4(c2ccc3onc(N)c3(c2)))C(F)(F)F)c(F)c5
Standard InChI: InChI=1S/C22H15F4N7O2/c1-11-28-6-7-32(11)12-2-4-16(15(23)9-12)29-21(34)17-10-19(22(24,25)26)30-33(17)13-3-5-18-14(8-13)20(27)31-35-18/h2-10H,1H3,(H2,27,31)(H,29,34)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-n5cncc5

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.

1659#20133
1681#20155
1683#20157
1824#20298
2875#21296
2932#21351
2976#21395
3407#21808
4390#22738
4900#23223

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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 · 1666