Structure of molecule 31888

Molecule card · MolClass #31888

17512597

17512597: 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
17512597Antifungal Pump Inhibitors · compound_name
17512597Mitochondrial Fusion · compound_name
MolClass ID
31888
InChIKey
LSWJQVDIUFZAST-UHFFFAOYSA-N
Canonical SMILES
CN(C)C3CCCC3(OC(=O)C(O)(c1ccccc1)c2ccccc2)
Standard InChI
InChI=1S/C21H25NO3/c1-22(2)18-14-9-15-19(18)25-20(23)21(24,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-19,24H,9,14-15H2,1-2H3
Stored Murcko scaffold
O([CH]C(c1ccccc1)c2ccccc2)C3CCCC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
49.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.537
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 · 17512597

  • Mitochondrial Fusion

    Dataset #19 · 17512597