Structure of molecule 444

Molecule card · MolClass #444

LOPAC 00913

LOPAC 00913: 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
Fenspiride hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Fenspiride hydrochlorideFlucanozole Synergizer · compound_name
68626P.falciparum Sensitivity · compound_name
MolClass ID
444
InChIKey
FVNFBBAOMBJTST-UHFFFAOYSA-N
Canonical SMILES
O=C3NCC2(CCN(CCc1ccccc1)CC2)O3
Standard InChI
InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
Stored Murcko scaffold
O1[CH]NCC12CCN(CCc3ccccc3)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
4
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
41.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.332 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.929
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 · 459

  • Flucanozole Synergizer

    Dataset #3 · Fenspiride hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 68626

  • BetaCell Transdifferentiation

    Dataset #11 · 1144