Molecule card · MolClass #22064

3673

3673: 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: 22064
InChIKey: XVTNYNFJXKORRC-HNNXBMFYSA-N
Canonical SMILES: CC(=O)NC3CSc1ccccc1N(CC(=O)NCc2ccc(N)nc2(C))C3(=O)
Standard InChI: InChI=1S/C20H23N5O3S/c1-12-14(7-8-18(21)23-12)9-22-19(27)10-25-16-5-3-4-6-17(16)29-11-15(20(25)28)24-13(2)26/h3-8,15H,9-11H2,1-2H3,(H2,21,23)(H,22,27)(H,24,26)/t15-/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2[CH]CCSc3ccccc32

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.

3679#22069
4755#23085

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.445; 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 · 3673