Structure of molecule 19134

Molecule card · MolClass #19134

624

624: 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
19134
InChIKey
XKFOQXQRMWVYJC-UHFFFAOYSA-N
Canonical SMILES
CC1CCCN(C1)C(=O)C(C)(C)c2ccc4c(c2)N=C(Cc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI
InChI=1S/C27H33N5O2/c1-17-6-5-13-32(16-17)26(34)27(2,3)20-11-12-23-21(15-20)30-22(25(33)31(23)4)14-18-7-9-19(10-8-18)24(28)29/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H3,28,29)
Stored Murcko scaffold
n1cc(nc2cc(ccc12)C[CH]N3CCCCC3)Cc4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
102.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
459.584 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.291
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 · 624