Molecule card · MolClass #32653

22412167

22412167: 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: 22412167Antifungal Pump Inhibitors · compound_name
MolClass ID: 32653
InChIKey: JXAGWNZVOPQTCZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2N=C(C(=O)OC)c3c(C)sc(N)c3(C2(=O))
Standard InChI: InChI=1S/C16H15N3O4S/c1-8-11-12(14(17)24-8)15(20)19(18-13(11)16(21)23-3)9-4-6-10(22-2)7-5-9/h4-7H,17H2,1-3H3
Stored Murcko scaffold: N1=Cc2cscc2[CH]N1c3ccccc3

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.

1987531#18196
24809318#29581
14726222#40447
4259887#41509
24815134#42847

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.066; 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 · 22412167