Structure of molecule 30692

Molecule card · MolClass #30692

26732449

26732449: 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
26732449Antifungal Pump Inhibitors · compound_name
MolClass ID
30692
InChIKey
DCYYBHPSZRLMCJ-CMDGGOBGSA-N
Canonical SMILES
CCOC(=O)C=CCN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1
Standard InChI
InChI=1S/C15H24N2O6S/c1-5-22-13(18)9-8-12-17(14(19)23-15(2,3)4)24(20,21)16-10-6-7-11-16/h6-9H,5,10-12H2,1-4H3/b9-8+
Stored Murcko scaffold
C1=CCNC1

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
101.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.605
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 · 26732449