Structure of molecule 653

Molecule card · MolClass #653

LOPAC 00275

LOPAC 00275: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
GBR-12909 dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
GBR 12909 dihydrochlorideFlucanozole Synergizer · compound_name
104920P.falciparum Sensitivity · compound_name
MolClass ID
653
InChIKey
NAUWTFJOPJWYOT-UHFFFAOYSA-N
Canonical SMILES
Fc1ccc(cc1)C(OCCN3CCN(CCCc2ccccc2)CC3)c4ccc(F)cc4
Standard InChI
InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
Stored Murcko scaffold
O(CCN1CCN(CC1)CCCc2ccccc2)C(c3ccccc3)c4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
15.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
450.564 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.349
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 · 680

  • Flucanozole Synergizer

    Dataset #3 · GBR 12909 dihydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 104920

  • BetaCell Transdifferentiation

    Dataset #11 · 907273