Structure of molecule 29816

Molecule card · MolClass #29816

17507369

17507369: 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
17507369Antifungal Pump Inhibitors · compound_name
17507369Mitochondrial Fusion · compound_name
MolClass ID
29816
InChIKey
HZWMFFXLNDVJDJ-MDWZMJQESA-N
Canonical SMILES
C=CCON=CC1C(=O)CC(C)(C)CC1(=O)
Standard InChI
InChI=1S/C12H17NO3/c1-4-5-16-13-8-9-10(14)6-12(2,3)7-11(9)15/h4,8-9H,1,5-7H2,2-3H3/b13-8+
Stored Murcko scaffold
[CH]1C[CH]CCC1

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
55.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
223.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.779
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 · 17507369

  • Mitochondrial Fusion

    Dataset #19 · 17507369