Structure of molecule 31230

Molecule card · MolClass #31230

858739

858739: 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
858739Antifungal Pump Inhibitors · compound_name
858739Mitochondrial Fusion · compound_name
MolClass ID
31230
InChIKey
HZYSZBQRQWXKLC-WOJGMQOQSA-N
Canonical SMILES
COc3ccccc3(N=CC=2C(=O)OC1(CCCCC1)OC=2(O))
Standard InChI
InChI=1S/C17H19NO5/c1-21-14-8-4-3-7-13(14)18-11-12-15(19)22-17(23-16(12)20)9-5-2-6-10-17/h3-4,7-8,11,19H,2,5-6,9-10H2,1H3/b18-11+
Stored Murcko scaffold
N(=CC=1[CH]OC2(OC1)CCCCC2)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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
77.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.539
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 · 858739

  • Mitochondrial Fusion

    Dataset #19 · 858739