Molecule card · MolClass #20887

2439

2439: 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: 20887
InChIKey: AGRCGQSFFMCBRE-UXMRNZNESA-N
Canonical SMILES: CC(=N)N1CCC(C1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4(c3))C(=N)N)C(=O)O
Standard InChI: InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24?/m0/s1
Stored Murcko scaffold: O(c1ccc(cc1)CCc2ccc3ccccc3c2)C4CNCC4

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.

95#18614
97#18616
105#18624
108#18627
1014#19503
2146#20610
2172#20635
3212#21627
4300#22651
4441#22786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.935; 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 · 2439