Molecule card · MolClass #1958

Deptropine citrate

Deptropine citrate: 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: Deptropine citrateFlucanozole Synergizer · compound_name
MolClass ID: 1958
InChIKey: LBFRPCDVDDETIS-VQCQRNETSA-N
Canonical SMILES: CN(C)C1CCCCC(C1)OC3c4ccccc4(CCc2ccccc23)
Standard InChI: InChI=1S/C24H31NO/c1-25(2)20-11-5-6-12-21(17-20)26-24-22-13-7-3-9-18(22)15-16-19-10-4-8-14-23(19)24/h3-4,7-10,13-14,20-21,24H,5-6,11-12,15-17H2,1-2H3/t20-,21?/m1/s1
Stored Murcko scaffold: O(C1c2ccccc2CCc3ccccc31)C4CCCCCC4

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.

CN(C)C1CCCCC(C1)OC1c2ccccc2CCc2ccccc12.OC(=O)CC(O)(CC(O)=O)C(O)=O#155112

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.136; 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.

Flucanozole Synergizer
Dataset #3 · Deptropine citrate