Structure of molecule 1077

Molecule card · MolClass #1077

LOPAC 00559

LOPAC 00559: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Trazodone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Trazodone hydrochlorideFlucanozole Synergizer · compound_name
62935P.falciparum Sensitivity · compound_name
103188158Liver Toxcicity · compound_name
MolClass ID
1077
InChIKey
PHLBKPHSAVXXEF-UHFFFAOYSA-N
Canonical SMILES
O=C4N(CCCN1CCN(CC1)c2cccc(c2)Cl)N=C3C=CC=CN34
Standard InChI
InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]N1CCCN3CCN(c4ccccc4)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
42.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.865 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.046
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 · 1117

  • Flucanozole Synergizer

    Dataset #3 · Trazodone hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 62935

  • Liver Toxcicity

    Dataset #17 · 103188158