Molecule card · MolClass #18614

95

95: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18614
InChIKey: YVXRJLHKWQGQSP-HMTLIYDFSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))CC(C(=O)O)c3ccc(cc3)OC4CCNC4
Standard InChI: InChI=1S/C24H25N3O3/c25-23(26)18-4-3-16-2-1-15(11-19(16)13-18)12-22(24(28)29)17-5-7-20(8-6-17)30-21-9-10-27-14-21/h1-8,11,13,21-22,27H,9-10,12,14H2,(H3,25,26)(H,28,29)/t21-,22?/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.

97#18616
105#18624
108#18627
1014#19503
2146#20610
2172#20635
2439#20887
3212#21627
4300#22651
4441#22786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.698; 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 · 95