Molecule card · MolClass #19702

1213

1213: 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: 19702
InChIKey: FBPYCFYQPFQXPA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCc2ccc(cc2)Cl)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C27H24Cl2N6O2/c28-21-12-8-18(9-13-21)15-33-26-27(37)35(23(24(29)34-26)19-4-2-1-3-5-19)16-22(36)32-14-17-6-10-20(11-7-17)25(30)31/h1-13H,14-16H2,(H3,30,31)(H,32,36)(H,33,34)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCc3ccccc3)C[CH]NCc4ccccc4

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.

1203#19692
1241#19730
2713#21141
3892#22260

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.295; 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 · 1213