Structure of molecule 534

Molecule card · MolClass #534

LOPAC 00938

LOPAC 00938: 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
DL-Homatropine hydrobromideCompound induced Neuronal Stem Cell Differentiation · compound_name
5821P.falciparum Sensitivity · compound_name
MolClass ID
534
InChIKey
ZTVIKZXZYLEVOL-UHFFFAOYSA-N
Canonical SMILES
CN3C1CCC3(CC(C1)OC(=O)C(O)c2ccccc2)
Standard InChI
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
Stored Murcko scaffold
O([CH]Cc1ccccc1)C2CC3NC(CC3)C2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
49.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
275.343 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.755
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 553

  • P.falciparum Sensitivity

    Dataset #8 · 5821