Molecule card · MolClass #21414

2995

2995: 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: 21414
InChIKey: RSJYFASOCLFHRR-UHFFFAOYSA-N
Canonical SMILES: FC(F)CN5CCCCC5(CCNc4nccc3oc(Cc1cc(ccc1n2cncn2)Cl)nc34)
Standard InChI: InChI=1S/C24H26ClF2N7O/c25-17-4-5-19(34-15-28-14-31-34)16(11-17)12-22-32-23-20(35-22)7-9-30-24(23)29-8-6-18-3-1-2-10-33(18)13-21(26)27/h4-5,7,9,11,14-15,18,21H,1-3,6,8,10,12-13H2,(H,29,30)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

1752#20226
1789#20263
1791#20265
1795#20269
3010#21429
3338#21744
4911#23233

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.96 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.021; 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 · 2995