Molecule card · MolClass #19923

1434

1434: 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: 19923
InChIKey: YHLBLXQXZYNNKM-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc5c(c2)OCC(=O)N5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C27H29N5O3/c1-17(28)31-10-8-22(9-11-31)35-23-6-7-24-25(14-23)34-16-26(33)32(24)15-18-2-3-19-4-5-20(27(29)30)13-21(19)12-18/h2-7,12-14,22,28H,8-11,15-16H2,1H3,(H3,29,30)
Stored Murcko scaffold: O1c2cc(OC3CCNCC3)ccc2N([CH]C1)Cc4ccc5ccccc5c4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.69; 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 · 1434