Molecule card · MolClass #21095

2665

2665: 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: 21095
InChIKey: QVXJGSMIEKQKJY-CIUDSAMLSA-N
Canonical SMILES: NC(N)=NCCCNC(=O)C1CSC2CCC(N)C(=O)N12
Standard InChI: InChI=1S/C12H22N6O2S/c13-7-2-3-9-18(11(7)20)8(6-21-9)10(19)16-4-1-5-17-12(14)15/h7-9H,1-6,13H2,(H,16,19)(H4,14,15,17)/t7-,8-,9-/m0/s1
Stored Murcko scaffold: S1CCN2[CH]CCCC12

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.

1073#19562
2624#21055
2669#21099

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.195; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2665