Molecule card · MolClass #23475

ZINC21262816

ZINC21262816: 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: ZINC21262816Metabolite Likeness · compound_name
MolClass ID: 23475
InChIKey: QIIBRNBAOZLJIP-SFHVURJKSA-O
Canonical SMILES: CC1(C)(CC(CC(C)(C)[N+]1)NC(N(CC2CCC=CC2)Cc3cccnc3)=S)
Standard InChI: InChI=1S/C23H36N4S/c1-22(2)13-20(14-23(3,4)26-22)25-21(28)27(16-18-9-6-5-7-10-18)17-19-11-8-12-24-15-19/h5-6,8,11-12,15,18,20,26H,7,9-10,13-14,16-17H2,1-4H3,(H,25,28)/p+1/t18-/m0/s1
Stored Murcko scaffold: n1cccc(c1)CN([CH]NC2CC[NH2+]CC2)CC3CC=CCC3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.098; 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 · ZINC21262816