Molecule card · MolClass #21013

2580

2580: 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: 21013
InChIKey: DXLQZIHTUGWDHK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)c4cc2c(O)cccc2n4(Cc3cccc(c3)C(=N)N)
Standard InChI: InChI=1S/C25H24N6O2/c26-23(27)17-9-7-15(8-10-17)13-30-25(33)21-12-19-20(5-2-6-22(19)32)31(21)14-16-3-1-4-18(11-16)24(28)29/h1-12,32H,13-14H2,(H3,26,27)(H3,28,29)(H,30,33)
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
2600#21032
2613#21044
2618#21049
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 154 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.131; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2580