Molecule card · MolClass #21955

3556

3556: 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: 21955
InChIKey: RSQFOIAKJHXGMS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OCC3CCN(CC3)c4ccncc4
Standard InChI: InChI=1S/C21H27N5O/c22-21(23)26-12-7-17-1-2-20(13-18(17)14-26)27-15-16-5-10-25(11-6-16)19-3-8-24-9-4-19/h1-4,8-9,13,16H,5-7,10-12,14-15H2,(H3,22,23)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(COc3ccc4c(c3)CNCC4)CC2

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.

1898#20369
3564#21963
3594#21988
3611#22004
3612#22005
3617#22010
4113#22472

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.598; 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 · 3556