Molecule card · MolClass #21680

3267

3267: 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: 21680
InChIKey: GIJSEQPSPRTDPP-OLOUCDKRSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC2CCCC(C(=N)N)C2(O))
Standard InChI: InChI=1S/C22H33N5O3/c1-25-17(13-14-7-3-2-4-8-14)22(30)27-12-6-11-18(27)21(29)26-16-10-5-9-15(19(16)28)20(23)24/h2-4,7-8,15-19,25,28H,5-6,9-13H2,1H3,(H3,23,24)(H,26,29)/t15?,16-,17+,18+,19?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NC3CCCCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.382; 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 · 3267