Molecule card · MolClass #23891

ZINC25114938

ZINC25114938: 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: ZINC25114938Metabolite Likeness · compound_name
MolClass ID: 23891
InChIKey: POTWDNJKCPGDEC-ZDUSSCGKSA-N
Canonical SMILES: CCC(C)(C)NC(=O)C(C)SCCCN1C(=O)c2ccccc2(C1(=O))
Standard InChI: InChI=1S/C19H26N2O3S/c1-5-19(3,4)20-16(22)13(2)25-12-8-11-21-17(23)14-9-6-7-10-15(14)18(21)24/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H,20,22)/t13-/m0/s1
Stored Murcko scaffold: [N]1[CH]c2ccccc2[CH]1

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.

LOPAC 00369#883
133-07-3#2898
17564-64-6#4007
1875-48-5#4221
732-11-6#4617
160453#9634
652552#11014
1915476#18100
ZINC07137309#23671
16953964#33015
851980#39091
857103#39335
857327#39894
14724257#42183
14721576#46143
856264#46407
847267#46424
845939#52502
CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754

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: 91.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · ZINC25114938