Molecule card · MolClass #32543

7975456

7975456: 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: 7975456Antifungal Pump Inhibitors · compound_name
MolClass ID: 32543
InChIKey: ODHAACMCYRPXDM-RQZCQDPDSA-N
Canonical SMILES: COc1cc(ccc1(O))C=NN2C(=O)C(=NN=C2SC)C(C)(C)C
Standard InChI: InChI=1S/C16H20N4O3S/c1-16(2,3)13-14(22)20(15(24-5)19-18-13)17-9-10-6-7-11(21)12(8-10)23-4/h6-9,21H,1-5H3/b17-9+
Stored Murcko scaffold: N=1N=CN(N=Cc2ccccc2)[CH]C1

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.

14742182#38102
14740144#42775
14742089#43969

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.499; 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 · 7975456