Molecule card · MolClass #23783

ZINC16444635

ZINC16444635: 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: ZINC16444635Metabolite Likeness · compound_name
MolClass ID: 23783
InChIKey: PVJWMPLILBCICU-SANMLTNESA-P
Canonical SMILES: CC[N+]1CC[N+](CC1)CC(=O)N3N=C(CC3(c2ccccc2))c4ccc5ccccc5(c4)
Standard InChI: InChI=1S/C27H30N4O/c1-2-29-14-16-30(17-15-29)20-27(32)31-26(22-9-4-3-5-10-22)19-25(28-31)24-13-12-21-8-6-7-11-23(21)18-24/h3-13,18,26H,2,14-17,19-20H2,1H3/p+2/t26-/m0/s1
Stored Murcko scaffold: N1=C(c2ccc3ccccc3c2)CC(c4ccccc4)N1[CH]C[NH+]5CC[NH2+]CC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.324; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC16444635