Molecule card · MolClass #21049

2618

2618: 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: 21049
InChIKey: FNQKXHHOHZTUGP-UHFFFAOYSA-N
Canonical SMILES: Cc4cccc3c4(cc(C(=O)NCc1cccc(c1)C(=N)N)n3(Cc2cccc(c2)C(=N)N))
Standard InChI: InChI=1S/C26H26N6O/c1-16-5-2-10-22-21(16)13-23(32(22)15-18-7-4-9-20(12-18)25(29)30)26(33)31-14-17-6-3-8-19(11-17)24(27)28/h2-13H,14-15H2,1H3,(H3,27,28)(H3,29,30)(H,31,33)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]c2cc3ccccc3n2Cc4ccccc4

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.

755#19264
762#19271
784#19293
802#19309
2370#20818
2378#20826
2400#20848
2580#21013
2600#21032
2613#21044
3246#21660
3571#21967
3645#22037
4328#22678
4487#22831
4490#22833
4754#23084
4814#23142
4824#23152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.974; 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 · 2618