Structure of molecule 31831

Molecule card · MolClass #31831

849596

849596: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
849596Antifungal Pump Inhibitors · compound_name
849596Mitochondrial Fusion · compound_name
MolClass ID
31831
InChIKey
HBCRLHZCIKXVTG-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C2=CC(=O)c3c(C)oc(C)c3(C(=C2)OC)
Standard InChI
InChI=1S/C20H20O5/c1-11-19-15(21)8-14(10-18(24-5)20(19)12(2)25-11)13-6-7-16(22-3)17(9-13)23-4/h6-10H,1-5H3
Stored Murcko scaffold
o1cc2C=CC(=C[CH]c2c1)c3ccccc3

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
2
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
57.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
340.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.319
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 849596

  • Mitochondrial Fusion

    Dataset #19 · 849596