Structure of molecule 997

Molecule card · MolClass #997

LOPAC 00231

LOPAC 00231: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
(-)-Scopolamine hydrobromideCompound induced Neuronal Stem Cell Differentiation · compound_name
scopolamineCaco2 Penetration · compound_name
517999P.falciparum Sensitivity · compound_name
MolClass ID
997
InChIKey
STECJAGHUSJQJN-UHFFFAOYSA-N
Canonical SMILES
[H]C(CO)(c1ccccc1)C(=O)OC2CC3C4OC4(C(C2)N3(C))
Standard InChI
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
Stored Murcko scaffold
O([CH]Cc1ccccc1)C2CC3NC(C2)C4OC43

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
62.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.786
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 · 1034

  • Caco2 Penetration

    Dataset #2 · scopolamine

  • Toxicity Benchmark

    Dataset #5 · 6533-68-2

  • P.falciparum Sensitivity

    Dataset #8 · 517999