Molecule card · MolClass #23084

4754

4754: 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: 23084
InChIKey: HLEHNBZUKIXNTN-UHFFFAOYSA-O
Canonical SMILES: C[N+](C)(C)c1ccc(cc1)CNC(=O)c4cc2c(O)cccc2n4(Cc3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C27H29N5O2/c1-32(2,3)21-12-10-18(11-13-21)16-30-27(34)24-15-22-23(8-5-9-25(22)33)31(24)17-19-6-4-7-20(14-19)26(28)29/h4-15H,16-17H2,1-3H3,(H4-,28,29,30,33,34)/p+1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]c2cc3ccccc3n2Cc4ccccc4

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.

755#19264
762#19271
784#19293
802#19309
2370#20818
2378#20826
2400#20848
2580#21013
2600#21032
2613#21044
2618#21049
3246#21660
3571#21967
3645#22037
4328#22678
4487#22831
4490#22833
4814#23142
4824#23152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.937; 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 · 4754