Structure of molecule 33486

Molecule card · MolClass #33486

4251053

4251053: 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
4251053Antifungal Pump Inhibitors · compound_name
4251053Mitochondrial Fusion · compound_name
MolClass ID
33486
InChIKey
DDRLGEHQIRZJQA-UHFFFAOYSA-N
Canonical SMILES
CC1CCN(CC1)C(=O)c2c3OCCOc3(cs2)
Standard InChI
InChI=1S/C13H17NO3S/c1-9-2-4-14(5-3-9)13(15)12-11-10(8-18-12)16-6-7-17-11/h8-9H,2-7H2,1H3
Stored Murcko scaffold
O1c2csc([CH]N3CCCCC3)c2OCC1

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
67.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
267.346 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.757
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 · 4251053

  • Mitochondrial Fusion

    Dataset #19 · 4251053