Molecule card · MolClass #1810

Isopropamide iodide

Isopropamide iodide: 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: Isopropamide iodideFlucanozole Synergizer · compound_name
MolClass ID: 1810
InChIKey: JTPUMZTWMWIVPA-UHFFFAOYSA-O
Canonical SMILES: CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c2ccccc2)C(C)C
Standard InChI: InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.461; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Isopropamide iodide