Molecule card · MolClass #20953

2512

2512: 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: 20953
InChIKey: OZCONSDLQBPMQO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(ccc2(c1))C(=O)Nc3ccc(cc3)C(N)=O
Standard InChI: InChI=1S/C19H16N4O2/c20-17(21)14-3-1-13-10-15(4-2-12(13)9-14)19(25)23-16-7-5-11(6-8-16)18(22)24/h1-10H,(H3,20,21)(H2,22,24)(H,23,25)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3ccccc3c2

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.

996#19485
1000#19489
1002#19491
1006#19495
1713#20187
2488#20929
4501#22843

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.756; 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 · 2512