Structure of molecule 29105

Molecule card · MolClass #29105

81066534

81066534: 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
81066534Antifungal Pump Inhibitors · compound_name
MolClass ID
29105
InChIKey
IDIBHZDYXUVINB-UHFFFAOYSA-N
Canonical SMILES
CCC1(ON(C1(=O))c2c(cccc2Br)Br)(c3ccccc3)
Standard InChI
InChI=1S/C16H13Br2NO2/c1-2-16(11-7-4-3-5-8-11)15(20)19(21-16)14-12(17)9-6-10-13(14)18/h3-10H,2H2,1H3
Stored Murcko scaffold
O1N([CH]C1c2ccccc2)c3ccccc3

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
1
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
29.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.088 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.832
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 · 81066534