Molecule card · MolClass #23692

ZINC19639761

ZINC19639761: 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

Imported compound names: ZINC19639761Metabolite Likeness · compound_name
MolClass ID: 23692
InChIKey: RPZVECJTLUKUQC-QPTUXGOLSA-O
Canonical SMILES: CCCC3(C=O)(CN4C(=O)C(C1=C(C=N[C+]1(C[N+]))c2cccc(C=C)c2)C4(C)(C3))
Standard InChI: InChI=1S/C24H28N3O2/c1-4-9-24(15-28)13-23(3)21(22(29)27(23)14-24)20-18(12-26-19(20)11-25)17-8-6-7-16(5-2)10-17/h5-8,10,12,15,21H,2,4,9,11,13-14,25H2,1,3H3/q+1/p+1/t21-,23+,24+/m0/s1
Stored Murcko scaffold: N1=CC(c2ccccc2)=C([CH+]1)C3[CH]N4CCCC43

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.706; 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 · ZINC19639761