Molecule card · MolClass #33662

26671186

26671186: 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: 26671186Antifungal Pump Inhibitors · compound_name
MolClass ID: 33662
InChIKey: XMYPLAYZCHLORV-UHFFFAOYSA-N
Canonical SMILES: CC1(CC1Br)(C(=O)NNC(=O)C=2C=CC(=O)OC=2)
Standard InChI: InChI=1S/C11H11BrN2O4/c1-11(4-7(11)12)10(17)14-13-9(16)6-2-3-8(15)18-5-6/h2-3,5,7H,4H2,1H3,(H,13,16)(H,14,17)
Stored Murcko scaffold: O1[CH]C=CC(=C1)[CH]NN[CH]C2CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.12 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.645; 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 · 26671186