Molecule card · MolClass #23727

ZINC30475325

ZINC30475325: 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: ZINC30475325Metabolite Likeness · compound_name
MolClass ID: 23727
InChIKey: CKCQFKZVBRTADI-BZPMIXESSA-N
Canonical SMILES: CC1CC(C)CN(C1)c2ccc(cc2[N+](=O)[O-])C(=O)NCC3CC3(Cl)Cl
Standard InChI: InChI=1S/C18H23Cl2N3O3/c1-11-5-12(2)10-22(9-11)15-4-3-13(6-16(15)23(25)26)17(24)21-8-14-7-18(14,19)20/h3-4,6,11-12,14H,5,7-10H2,1-2H3,(H,21,24)/t11-,12-,14+/m1/s1
Stored Murcko scaffold: c1cc(ccc1[CH]NCC2CC2)N3CCCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.641; 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 · ZINC30475325