Structure of molecule 692

Molecule card · MolClass #692

LOPAC 01062

LOPAC 01062: 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
MK-912Compound induced Neuronal Stem Cell Differentiation · compound_name
9976794P.falciparum Sensitivity · compound_name
MolClass ID
692
InChIKey
JRDUBBHIPPPSLP-UHFFFAOYSA-N
Canonical SMILES
CN5CCC2(CCN3CCc1c4ccccc4(oc1C3(C2)))N(C)C5(=O)
Standard InChI
InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
Stored Murcko scaffold
[N]1[CH][N]C2(CC1)CCN3CCc4c5ccccc5oc4C3C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
39.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.432 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.115
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 · 720

  • P.falciparum Sensitivity

    Dataset #8 · 9976794