Structure of molecule 33255

Molecule card · MolClass #33255

24810471

24810471: 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
24810471Antifungal Pump Inhibitors · compound_name
24810471Mitochondrial Fusion · compound_name
MolClass ID
33255
InChIKey
DDTSGEAYBAKTKP-UFFVCSGVSA-N
Canonical SMILES
CCOC(=O)c2c(CC(C)C)csc2(N=CC1C(=O)CC(C)(C)CC1(=O))
Standard InChI
InChI=1S/C20H27NO4S/c1-6-25-19(24)17-13(7-12(2)3)11-26-18(17)21-10-14-15(22)8-20(4,5)9-16(14)23/h10-12,14H,6-9H2,1-5H3/b21-10+
Stored Murcko scaffold
N(=CC1[CH]CCC[CH]1)c2sccc2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.5 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.415
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 · 24810471

  • Mitochondrial Fusion

    Dataset #19 · 24810471