Structure of molecule 1099

Molecule card · MolClass #1099

LOPAC 00537

LOPAC 00537: 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
1-(1-Naphthyl)piperazine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
2737391P.falciparum Sensitivity · compound_name
MolClass ID
1099
InChIKey
VNICFCQJUVFULD-UHFFFAOYSA-N
Canonical SMILES
c1ccc2c(c1)cccc2N3CCNCC3
Standard InChI
InChI=1S/C14H16N2/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16/h1-7,15H,8-11H2
Stored Murcko scaffold
c1ccc2c(c1)cccc2N3CCNCC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
15.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
212.291 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.021
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 · 1139

  • P.falciparum Sensitivity

    Dataset #8 · 2737391