Molecule card · MolClass #21034

2603

2603: 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: 21034
InChIKey: KWFXDZAMEFSMPN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Cn4c5cccc(O)c5(cc4(C(=O)NCc3nccc2ccccc23))
Standard InChI: InChI=1S/C27H23N5O2/c28-26(29)19-7-3-5-17(13-19)16-32-23-9-4-10-25(33)21(23)14-24(32)27(34)31-15-22-20-8-2-1-6-18(20)11-12-30-22/h1-14,33H,15-16H2,(H3,28,29)(H,31,34)
Stored Murcko scaffold: n1ccc2ccccc2c1CN[CH]c3cc4ccccc4n3Cc5ccccc5

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.

4992#23310

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.624; 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 · 2603