Structure of molecule 1776

Molecule card · MolClass #1776

Noscapine

Noscapine: 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
NoscapineFlucanozole Synergizer · compound_name
NOSCAPINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name
103462008Liver Toxcicity · compound_name
855860Mitochondrial Fusion · compound_name
MolClass ID
1776
InChIKey
AKNNEGZIBPJZJG-MSOLQXFVSA-N
Canonical SMILES
COc2ccc1C(OC(=O)c1c2(OC))C3c5c(CCN3(C))cc4OCOc4c5(OC)
Standard InChI
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
Stored Murcko scaffold
O1[CH]c2ccccc2C1C3NCCc4cc5OCOc5cc43

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
75.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.495
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.

  • Flucanozole Synergizer

    Dataset #3 · Noscapine

  • Compound accumulation in C. elegans

    Dataset #4 · -9.64715417773284

  • Liver Toxcicity

    Dataset #17 · 103462008

  • Mitochondrial Fusion

    Dataset #19 · 855860