Structure of molecule 599

Molecule card · MolClass #599

LOPAC 01347

LOPAC 01347: 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
Ifenprodil tartrateCompound induced Neuronal Stem Cell Differentiation · compound_name
Ifenprodil tartrateFlucanozole Synergizer · compound_name
11957579P.falciparum Sensitivity · compound_name
MolClass ID
599
InChIKey
UYNVMODNBIQBMV-UHFFFAOYSA-N
Canonical SMILES
CC(C(O)c1ccc(O)cc1)N2CCC(CC2)Cc3ccccc3
Standard InChI
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
Stored Murcko scaffold
c1ccc(cc1)CCN2CCC(Cc3ccccc3)CC2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
43.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.445 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.038
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 · 622

  • Flucanozole Synergizer

    Dataset #3 · Ifenprodil tartrate

  • P.falciparum Sensitivity

    Dataset #8 · 11957579