Molecule card · MolClass #33155

4260118

4260118: 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: 4260118Antifungal Pump Inhibitors · compound_name
MolClass ID: 33155
InChIKey: KJVHWCISYVICAW-UHFFFAOYSA-N
Canonical SMILES: COc2cccc1C=C(C(=O)Oc12)C(=O)n3ccc(C)n3
Standard InChI: InChI=1S/C15H12N2O4/c1-9-6-7-17(16-9)14(18)11-8-10-4-3-5-12(20-2)13(10)21-15(11)19/h3-8H,1-2H3
Stored Murcko scaffold: n1cccn1[CH]C=2[CH]Oc3ccccc3C2

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.

24788506#33028
14730133#43633
14731861#45678

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.267 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.842; 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 · 4260118