Structure of molecule 977

Molecule card · MolClass #977

LOPAC 01205

LOPAC 01205: 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
SKF 86466Compound induced Neuronal Stem Cell Differentiation · compound_name
10220250P.falciparum Sensitivity · compound_name
MolClass ID
977
InChIKey
RSRUDTPYRBLHEO-UHFFFAOYSA-N
Canonical SMILES
CN1CCc2cccc(c2(CC1))Cl
Standard InChI
InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3
Stored Murcko scaffold
c1ccc2c(c1)CCNCC2

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
1
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
3.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
195.689 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.399
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 · 1014

  • P.falciparum Sensitivity

    Dataset #8 · 10220250