Molecule card · MolClass #22769

4422

4422: 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: 22769
InChIKey: QLKLGTIRZOUONU-INIZCTEOSA-N
Canonical SMILES: CC(=O)NC3CSc1ccccc1N(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C21H23N5O3S/c1-13(27)25-16-12-30-18-5-3-2-4-17(18)26(21(16)29)11-19(28)24-10-14-6-8-15(9-7-14)20(22)23/h2-9,16H,10-12H2,1H3,(H3,22,23)(H,24,28)(H,25,27)/t16-/m0/s1
Stored Murcko scaffold: S1c2ccccc2N([CH]CC1)C[CH]NCc3ccccc3

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.

3656#22048
3665#22056
3683#22072

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.081; 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 · 4422