Molecule card · MolClass #34585

24831674

24831674: 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: 24831674Antifungal Pump Inhibitors · compound_name
MolClass ID: 34585
InChIKey: ILYSZWJHVXJCMS-UHFFFAOYSA-N
Canonical SMILES: N#Cc2cc(ccc2(NCCc1ccccn1))[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N4O2/c15-10-11-9-13(18(19)20)4-5-14(11)17-8-6-12-3-1-2-7-16-12/h1-5,7,9,17H,6,8H2
Stored Murcko scaffold: n1ccccc1CCNc2ccccc2

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.

1989#20460
2017#20488
2018#20489
2029#20500
2030#20501
2037#20508
2038#20509
3144#21562
3947#22313
4929#23251
47194376#34489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.988; 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 · 24831674