Molecule card · MolClass #30056

24803584

24803584: 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: 24803584Antifungal Pump Inhibitors · compound_name
MolClass ID: 30056
InChIKey: GYTOODLZJOYSOY-UHFFFAOYSA-N
Canonical SMILES: O=C2Nc3ccccc3(N=C(c1ccccc1)C2Br)
Standard InChI: InChI=1S/C15H11BrN2O/c16-13-14(10-6-2-1-3-7-10)17-11-8-4-5-9-12(11)18-15(13)19/h1-9,13H,(H,18,19)
Stored Murcko scaffold: N=1c2ccccc2N[CH]CC1c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.165 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.628; 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 · 24803584