Molecule card · MolClass #23463

ZINC27824578

ZINC27824578: 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: ZINC27824578Metabolite Likeness · compound_name
MolClass ID: 23463
InChIKey: MGJNZLZGEFDKJF-IBGZPJMESA-N
Canonical SMILES: Cc1cc(c(C)n1C2CC2)C(=O)N(C)C4CCc3ccccc34
Standard InChI: InChI=1S/C20H24N2O/c1-13-12-18(14(2)22(13)16-9-10-16)20(23)21(3)19-11-8-15-6-4-5-7-17(15)19/h4-7,12,16,19H,8-11H2,1-3H3/t19-/m0/s1
Stored Murcko scaffold: [N]([CH]c1ccn(c1)C2CC2)C3c4ccccc4CC3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.62; 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 · ZINC27824578