Structure of molecule 912

Molecule card · MolClass #912

LOPAC 00297

LOPAC 00297: 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
R(+)-3PPP hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
S(-)-3PPP hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
157471P.falciparum Sensitivity · compound_name
MolClass ID
912
InChIKey
HTSNFXAICLXZMA-UHFFFAOYSA-N
Canonical SMILES
[H]C1(CCCN(CCC)C1)c2cccc(O)c2
Standard InChI
InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3
Stored Murcko scaffold
c1ccc(cc1)C2CNCCC2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
23.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
219.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.682
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 · 944

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 954

  • P.falciparum Sensitivity

    Dataset #8 · 157471