Molecule card · MolClass #30344

857198

857198: 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: 857198Antifungal Pump Inhibitors · compound_name
MolClass ID: 30344
InChIKey: IDHWIZWDXSLZJI-UHFFFAOYSA-N
Canonical SMILES: COc2c(O)ccc1C=NN(C(=O)c12)c3ccccc3(C)
Standard InChI: InChI=1S/C16H14N2O3/c1-10-5-3-4-6-12(10)18-16(20)14-11(9-17-18)7-8-13(19)15(14)21-2/h3-9,19H,1-2H3
Stored Murcko scaffold: N1=Cc2ccccc2[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.

17401979#51192
NS(=O)(=O)c1ccc(cc1)N1N=Cc2ccccc2C1=O#154686

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.899; 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 · 857198