Molecule card · MolClass #23869

ZINC14975576

ZINC14975576: 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: ZINC14975576Metabolite Likeness · compound_name
MolClass ID: 23869
InChIKey: UAAYMUFGVDVSAW-GOSISDBHSA-P
Canonical SMILES: Cc1cc(C)n(n1)c3cc(NC(=O)C[N+]2CCC(C[N+](C)C)C2)nc(n3)c4ccc(C)o4
Standard InChI: InChI=1S/C23H31N7O2/c1-15-10-16(2)30(27-15)21-11-20(25-23(26-21)19-7-6-17(3)32-19)24-22(31)14-29-9-8-18(13-29)12-28(4)5/h6-7,10-11,18H,8-9,12-14H2,1-5H3,(H,24,25,26,31)/p+2/t18-/m1/s1
Stored Murcko scaffold: n1cccn1-c2nc(nc(c2)N[CH]C[NH+]3CCCC3)-c4occc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.402; 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 · ZINC14975576