Structure of molecule 114

Molecule card · MolClass #114

LOPAC 00412

LOPAC 00412: 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
(±)-AMT hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
2733501P.falciparum Sensitivity · compound_name
46500479Antifungal Pump Inhibitors · compound_name
MolClass ID
114
InChIKey
BATVOUKHGLKDGQ-UHFFFAOYSA-N
Canonical SMILES
CC1CCN=C(N)S1
Standard InChI
InChI=1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)
Stored Murcko scaffold
N1=CSCCC1

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
63.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
130.213 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.613
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 · 119

  • P.falciparum Sensitivity

    Dataset #8 · 2733501

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500479