Structure of molecule 969

Molecule card · MolClass #969

LOPAC 01215

LOPAC 01215: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
SB 204070 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
121880P.falciparum Sensitivity · compound_name
MolClass ID
969
InChIKey
AOOSJYIINXVNHV-UHFFFAOYSA-N
Canonical SMILES
CCCCN1CCC(CC1)COC(=O)c2cc(c(N)c3OCCOc23)Cl
Standard InChI
InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
Stored Murcko scaffold
O([CH]c1cccc2OCCOc21)CC3CCNCC3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
74.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.882 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.056
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 · 1006

  • P.falciparum Sensitivity

    Dataset #8 · 121880