Structure of molecule 29624

Molecule card · MolClass #29624

49714353

49714353: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
49714353Antifungal Pump Inhibitors · compound_name
MolClass ID
29624
InChIKey
DEZHLFWDQRRFOT-HNNXBMFYSA-N
Canonical SMILES
CCCCC2COCCS(=O)(=O)N2(Cc1cccc(c1)[N+](=O)[O-])
Standard InChI
InChI=1S/C15H22N2O5S/c1-2-3-6-15-12-22-8-9-23(20,21)16(15)11-13-5-4-7-14(10-13)17(18)19/h4-5,7,10,15H,2-3,6,8-9,11-12H2,1H3/t15-/m0/s1
Stored Murcko scaffold
O1CCSN(Cc2ccccc2)CC1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
98.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.75
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 · 49714353