Molecule card · MolClass #33334

26726011

26726011: 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: 26726011Antifungal Pump Inhibitors · compound_name
MolClass ID: 33334
InChIKey: SRBBCBKHZBAZNF-UHFFFAOYSA-N
Canonical SMILES: NC(=O)c4ccccc4(NC2=NC3=Nc1ccccc1C(=O)N3(C=C2Br))
Standard InChI: InChI=1S/C18H12BrN5O2/c19-12-9-24-17(26)11-6-2-4-8-14(11)22-18(24)23-16(12)21-13-7-3-1-5-10(13)15(20)25/h1-9H,(H2,20,25)(H,21,22,23)
Stored Murcko scaffold: N=1C2=Nc3ccccc3[CH]N2C=CC1Nc4ccccc4

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=CC(Nc2ccccc2C(O)=O)=NC2=Nc3ccccc3C(=O)N12#151476

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.159; 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 · 26726011