Molecule card · MolClass #19905

1416

1416: 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: 19905
InChIKey: KMVBQTLUYWSPIQ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3cc(C)n(n3)c4cccc(c4)C(=N)N)S(C)(=O)=O
Standard InChI: InChI=1S/C26H33N7O3S/c1-18-15-21(30-33(18)23-6-4-5-20(16-23)26(28)29)17-32(37(3,34)35)22-7-9-24(10-8-22)36-25-11-13-31(14-12-25)19(2)27/h4-10,15-16,25,27H,11-14,17H2,1-3H3,(H3,28,29)
Stored Murcko scaffold: n1c(ccn1-c2ccccc2)CNc3ccc(OC4CCNCC4)cc3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.786; 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 · 1416