Molecule card · MolClass #18611

92

92: 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: 18611
InChIKey: CVFDRPGKRTVOEX-IBGZPJMESA-N
Canonical SMILES: NC(=N)c3ccc4oc(CCc1ccc(cc1)OC2CCNC2)cc4(c3)
Standard InChI: InChI=1S/C21H23N3O2/c22-21(23)15-4-8-20-16(11-15)12-18(26-20)7-3-14-1-5-17(6-2-14)25-19-9-10-24-13-19/h1-2,4-6,8,11-12,19,24H,3,7,9-10,13H2,(H3,22,23)/t19-/m0/s1
Stored Murcko scaffold: o1c2ccccc2cc1CCc3ccc(OC4CNCC4)cc3

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.

98#18617
100#18619
2145#20609
2150#20614
2152#20616
2153#20617
2168#20631
2169#20632
3962#22328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.323; 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 · 92