Molecule card · MolClass #28958

26671548

26671548: 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: 26671548Antifungal Pump Inhibitors · compound_name
MolClass ID: 28958
InChIKey: JNFWCTDEVWTXPJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N2C(=O)NC(O)=C(C2(=O))C(c3cc[n+]cc3)C4=C([O-])NC(=O)N(C4(=O))c5ccccc5(C)
Standard InChI: InChI=1S/C28H23N5O6/c1-15-7-3-5-9-18(15)32-25(36)21(23(34)30-27(32)38)20(17-11-13-29-14-12-17)22-24(35)31-28(39)33(26(22)37)19-10-6-4-8-16(19)2/h3-14,20,34-35H,1-2H3,(H,30,38)(H,31,39)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]NC=C([CH]2)C(c3cc[nH+]cc3)C4=CN[CH]N([CH]4)c5ccccc5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · 26671548