Molecule card · MolClass #23172

4846

4846: 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: 23172
InChIKey: CBQAYBBYWCCJQH-ZENAZSQFSA-N
Canonical SMILES: NC(=N)NCCCCNC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3
Standard InChI: InChI=1S/C22H32N6O3/c23-22(24)26-13-5-4-12-25-21(31)18-10-9-17-14-27(15-20(30)28(17)18)19(29)11-8-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,31)(H4,23,24,26)/t17-,18?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2C[CH]N3CCCC3C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.795; 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 · 4846