Molecule card · MolClass #20448

1977

1977: 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: 20448
InChIKey: BWTBWSDWTDXUBD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCNC(=O)Cc1c(F)c(ccc1Cl)NCC(F)(F)c3cccc2cccnc23
Standard InChI: InChI=1S/C22H22ClF3N6O2/c23-16-6-7-17(19(24)14(16)11-18(33)29-9-10-34-32-21(27)28)31-12-22(25,26)15-5-1-3-13-4-2-8-30-20(13)15/h1-8,31H,9-12H2,(H,29,33)(H4,27,28,32)
Stored Murcko scaffold: n1cccc2cccc(c12)CCNc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.834; 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 · 1977