Structure of molecule 31397

Molecule card · MolClass #31397

24821475

24821475: 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
24821475Antifungal Pump Inhibitors · compound_name
24821475Mitochondrial Fusion · compound_name
MolClass ID
31397
InChIKey
DXYXCZMVQSUPJD-LICLKQGHSA-N
Canonical SMILES
COc1ccc(cc1)C3CC3(C(C)=NOC(=O)C2CC2)
Standard InChI
InChI=1S/C16H19NO3/c1-10(17-20-16(18)12-3-4-12)14-9-15(14)11-5-7-13(19-2)8-6-11/h5-8,12,14-15H,3-4,9H2,1-2H3/b17-10+
Stored Murcko scaffold
N(O[CH]C1CC1)=CC2CC2c3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
47.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.328 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.6
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 · 24821475

  • Mitochondrial Fusion

    Dataset #19 · 24821475