Molecule card · MolClass #21863

3464

3464: 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: 21863
InChIKey: QKVYJJDWLBNNSF-WSXZXBBNSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C5C3C(=O)N(Cc2ccccc2)C(=O)C3C4CCCN45
Standard InChI: InChI=1S/C23H24N4O2/c24-21(25)16-10-8-15(9-11-16)20-19-18(17-7-4-12-26(17)20)22(28)27(23(19)29)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H3,24,25)/t17?,18?,19?,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C3C([CH]2)C4N(CCC4)C3c5ccccc5

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.

3465#21864
3468#21867
5055#23371

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.231; 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 · 3464