Molecule card · MolClass #33688

24780397

24780397: 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: 24780397Antifungal Pump Inhibitors · compound_name
MolClass ID: 33688
InChIKey: DDSZTCDLYPIRAN-UHFFFAOYSA-N
Canonical SMILES: CC3=Nc1ccc(cc1C(c2ccccc2)N3(CC(=O)NN))Br
Standard InChI: InChI=1S/C17H17BrN4O/c1-11-20-15-8-7-13(18)9-14(15)17(12-5-3-2-4-6-12)22(11)10-16(23)21-19/h2-9,17H,10,19H2,1H3,(H,21,23)
Stored Murcko scaffold: N1=CNC(c2ccccc2)c3ccccc13

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.

CC1=Nc2ccc(Br)cc2C(N1CC(O)=O)c1ccccc1#150920

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.548; 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 · 24780397