Molecule card · MolClass #20458

1987

1987: 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: 20458
InChIKey: BKMXGSZQEWHCJH-UHFFFAOYSA-N
Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])n2cc(cn2)Cl
Standard InChI: InChI=1S/C10H6ClN3O3/c11-8-5-12-13(6-8)10(15)7-2-1-3-9(4-7)14(16)17/h1-6H
Stored Murcko scaffold: n1cccn1[CH]c2ccccc2

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.

1966#20437
1971#20442
1980#20451
1981#20452
1984#20455
1985#20456
1986#20457
3076#21494
3132#21550
3320#21727
4927#23249
4250601#27946
4261714#28547
859286#28822
26670786#29425
17411396#31318
14725656#32311
4243178#39855
22415453#46004
17411303#47877

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.545; 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 · 1987