Structure of molecule 31923

Molecule card · MolClass #31923

26662042

26662042: 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
26662042Antifungal Pump Inhibitors · compound_name
MolClass ID
31923
InChIKey
DPQVSZAVFNPNOK-UHFFFAOYSA-N
Canonical SMILES
C=CCN1C(=O)C=C(O)N=C1SCC(=O)C34(CC2CC(CC(C2)C3)C4)
Standard InChI
InChI=1S/C19H24N2O3S/c1-2-3-21-17(24)7-16(23)20-18(21)25-11-15(22)19-8-12-4-13(9-19)6-14(5-12)10-19/h2,7,12-14,23H,1,3-6,8-11H2
Stored Murcko scaffold
n1cccnc1SC[CH]C23CC4CC(CC(C4)C2)C3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
95.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.956
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26662042