Structure of molecule 900

Molecule card · MolClass #900

LOPAC 00146

LOPAC 00146: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Protriptyline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Protriptyline hydrochlorideFlucanozole Synergizer · compound_name
6603149P.falciparum Sensitivity · compound_name
MolClass ID
900
InChIKey
BWPIARFWQZKAIA-UHFFFAOYSA-N
Canonical SMILES
CNCCCC2c3ccccc3(C=Cc1ccccc12)
Standard InChI
InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
Stored Murcko scaffold
c1ccc2c(c1)C=Cc3ccccc3C2

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
1
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
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.721
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 · 932

  • Flucanozole Synergizer

    Dataset #3 · Protriptyline hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 6603149