Molecule card · MolClass #34001

17507189

17507189: 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: 17507189Antifungal Pump Inhibitors · compound_name
MolClass ID: 34001
InChIKey: KZBYNECZPUBDBY-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(CC(C)(c1ccccc1)c2ccccc2N4(C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]))
Standard InChI: InChI=1S/C25H23N3O5/c1-24(2)16-25(3,18-9-5-4-6-10-18)21-11-7-8-12-22(21)26(24)23(29)17-13-19(27(30)31)15-20(14-17)28(32)33/h4-15H,16H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2c3ccccc3C(c4ccccc4)CC2

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.

17508592#50559
17509078#50560

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.411; 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 · 17507189