Molecule card · MolClass #23577

ZINC16678763

ZINC16678763: 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: ZINC16678763Metabolite Likeness · compound_name
MolClass ID: 23577
InChIKey: QMASEIBMZHHFTL-LJQANCHMSA-N
Canonical SMILES: CC(C)Cn1c(C)c(C)nc1SCC(=O)Nc3c(C#N)c(C)c(C)n3(CC2CCCO2)
Standard InChI: InChI=1S/C23H33N5O2S/c1-14(2)11-28-18(6)16(4)25-23(28)31-13-21(29)26-22-20(10-24)15(3)17(5)27(22)12-19-8-7-9-30-19/h14,19H,7-9,11-13H2,1-6H3,(H,26,29)/t19-/m1/s1
Stored Murcko scaffold: n1cc[nH]c1SC[CH]Nc2cccn2CC3OCCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.359; 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 · ZINC16678763