Molecule card · MolClass #23826

ZINC22053393

ZINC22053393: 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: ZINC22053393Metabolite Likeness · compound_name
MolClass ID: 23826
InChIKey: AKBMURCRYGRGRS-QHCPKHFHSA-P
Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)N2CC[N+](CC2)C(C)c3nc(c4ccccc4([n+]3))N5CCCCC5
Standard InChI: InChI=1S/C29H39N5O2S/c1-3-4-10-24-13-15-25(16-14-24)37(35,36)34-21-19-32(20-22-34)23(2)28-30-27-12-7-6-11-26(27)29(31-28)33-17-8-5-9-18-33/h6-7,11-16,23H,3-5,8-10,17-22H2,1-2H3/p+2/t23-/m0/s1
Stored Murcko scaffold: n1c(c2ccccc2[nH+]c1C[NH+]3CCN(Sc4ccccc4)CC3)N5CCCCC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.735 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.979; 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 · ZINC22053393