Molecule card · MolClass #1989

Methantheline bromide

Methantheline bromide: 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: Methantheline bromideFlucanozole Synergizer · compound_name
MolClass ID: 1989
InChIKey: GZHFODJQISUKAY-UHFFFAOYSA-N
Canonical SMILES: CC[N+](C)(CC)CCOC(=O)C2c3ccccc3(Oc1ccccc12)
Standard InChI: InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
Stored Murcko scaffold: O1c2ccccc2Cc3ccccc13

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 01167#939
90-46-0#5907
49671463#34375
[BrH-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C#154049
OC(=O)C1c2ccccc2Oc2ccccc12#154741
[BrH-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12#155133

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.404; 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.

Flucanozole Synergizer
Dataset #3 · Methantheline bromide