Structure of molecule 30306

Molecule card · MolClass #30306

857535

857535: 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
857535Antifungal Pump Inhibitors · compound_name
MolClass ID
30306
InChIKey
ZVWMPVIVASTROJ-UHFFFAOYSA-N
Canonical SMILES
CCCCSC1=NC(O)=C(C(=O)N1(C))C3OC(=O)c2c3(ccc(OC)c2(OC))
Standard InChI
InChI=1S/C19H22N2O6S/c1-5-6-9-28-19-20-16(22)13(17(23)21(19)2)14-10-7-8-11(25-3)15(26-4)12(10)18(24)27-14/h7-8,14,22H,5-6,9H2,1-4H3
Stored Murcko scaffold
n1cncc(c1)C2O[CH]c3ccccc32

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
122.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.455 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.002
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 · 857535