Molecule card · MolClass #23660

ZINC20268991

ZINC20268991: 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

Imported compound names: ZINC20268991Metabolite Likeness · compound_name
MolClass ID: 23660
InChIKey: BGIJAWDQYDCEJS-UHFFFAOYSA-M
Canonical SMILES: Cc2c(C(=O)[O-])c(N)c(c1ccc(cc1)N(C)C)n2(C)
Standard InChI: InChI=1S/C15H19N3O2/c1-9-12(15(19)20)13(16)14(18(9)4)10-5-7-11(8-6-10)17(2)3/h5-8H,16H2,1-4H3,(H,19,20)/p-1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc[nH]2

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.

6060-0029#24938
17506635#28079
24794493#28587
7976497#30612
22405161#34917
17432801#38667
17385894#38698
4252139#45387
14735409#46876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.081; 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.

Metabolite Likeness
Dataset #15 · ZINC20268991