Structure of molecule 931

Molecule card · MolClass #931

LOPAC 00299

LOPAC 00299: 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
(±)-PPHT hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957671P.falciparum Sensitivity · compound_name
46500375Antifungal Pump Inhibitors · compound_name
MolClass ID
931
InChIKey
DEYFWGXTPWNADC-UHFFFAOYSA-N
Canonical SMILES
CCCN(CCc1ccccc1)C2CCc3c(O)cccc3(C2)
Standard InChI
InChI=1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3
Stored Murcko scaffold
c1ccc(cc1)CCNC2Cc3ccccc3CC2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
23.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.415
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 · 964

  • P.falciparum Sensitivity

    Dataset #8 · 11957671

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500375