Molecule card · MolClass #19684

1195

1195: 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: 19684
InChIKey: YPXOVUQIYGTCJX-UHFFFAOYSA-N
Canonical SMILES: CC4CCCC(C)N4(CCCCCN2C(=O)C(Oc1ccccc12)c3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C27H36N4O2/c1-19-9-8-10-20(2)30(19)17-6-3-7-18-31-23-11-4-5-12-24(23)33-25(27(31)32)21-13-15-22(16-14-21)26(28)29/h4-5,11-16,19-20,25H,3,6-10,17-18H2,1-2H3,(H3,28,29)
Stored Murcko scaffold: O1c2ccccc2N([CH]C1c3ccccc3)CCCCCN4CCCCC4

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.

1231#19720
2761#21189
4385#22733

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.691; 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 · 1195