Structure of molecule 1216

Molecule card · MolClass #1216

LOPAC 00255

LOPAC 00255: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
4`-Chloro-3-alpha-(diphenylmethoxy)tropane hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
203135P.falciparum Sensitivity · compound_name
MolClass ID
1216
InChIKey
OCAXFDULERPAJM-UHFFFAOYSA-N
Canonical SMILES
CN4C1CCC4(CC(C1)OC(c2ccccc2)c3ccc(cc3)Cl)
Standard InChI
InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3
Stored Murcko scaffold
O(C(c1ccccc1)c2ccccc2)C3CC4NC(CC4)C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
12.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.875 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.903
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1262

  • P.falciparum Sensitivity

    Dataset #8 · 203135