Structure of molecule 1747

Molecule card · MolClass #1747

Flavoxate hydrochloride

Flavoxate hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Flavoxate hydrochlorideFlucanozole Synergizer · compound_name
MolClass ID
1747
InChIKey
SPIUTQOUKAMGCX-UHFFFAOYSA-N
Canonical SMILES
CC=2C(=O)c4cccc(C(=O)OCCN1CCCCC1)c4(OC=2c3ccccc3)
Standard InChI
InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
Stored Murcko scaffold
O([CH]c1cccc2[CH]C=C(Oc12)c3ccccc3)CCN4CCCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
391.461 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.466
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 · Flavoxate hydrochloride

  • Toxicity Benchmark

    Dataset #5 · 3717-88-2

  • Ames Categorization

    Dataset #6 · 3717-88-2