Structure of molecule 654

Molecule card · MolClass #654

LOPAC 00049

LOPAC 00049: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Loxapine succinateCompound induced Neuronal Stem Cell Differentiation · compound_name
Loxapine succinateFlucanozole Synergizer · compound_name
71399P.falciparum Sensitivity · compound_name
MolClass ID
654
InChIKey
XJGVXQDUIWGIRW-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)C3=Nc4ccccc4(Oc2ccc(cc23)Cl)
Standard InChI
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
Stored Murcko scaffold
N=1c2ccccc2Oc3ccccc3C1N4CCNCC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
28.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.809 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.754
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 · 681

  • Flucanozole Synergizer

    Dataset #3 · Loxapine succinate

  • Toxicity Benchmark

    Dataset #5 · 27833-64-3

  • Ames Categorization

    Dataset #6 · 27833-64-3

  • P.falciparum Sensitivity

    Dataset #8 · 71399