Molecule card · MolClass #29915

26658910

26658910: 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: 26658910Antifungal Pump Inhibitors · compound_name
MolClass ID: 29915
InChIKey: GTNBKVGTXZRNRF-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)[n+]([O-])c1C(CCC(c1[n+]2([O-]))Br)Br
Standard InChI: InChI=1S/C10H12Br2N2O2/c1-5-6(2)14(16)10-8(12)4-3-7(11)9(10)13(5)15/h7-8H,3-4H2,1-2H3
Stored Murcko scaffold: c1c[nH+]c2c([nH+]1)CCCC2

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.022 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.304; 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 · 26658910