Molecule card · MolClass #26118

14722539

14722539: 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: 14722539Antifungal Pump Inhibitors · compound_name
MolClass ID: 26118
InChIKey: AACAKXDXYHEHDJ-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)O)c2nnc(O)c1ccccc12
Standard InChI: InChI=1S/C11H10N2O3/c1-6(11(15)16)9-7-4-2-3-5-8(7)10(14)13-12-9/h2-6H,1H3,(H,13,14)(H,15,16)
Stored Murcko scaffold: n1ncc2ccccc2c1

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.

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119-39-1#3773
5784-45-2#6838
78859-43-5#7380
4752-10-7#8772
2068115#16650
24822129#26144
862751#26145
3713749#26290
857159#27319
24829532#28847
24795572#29808
3713615#38820
4242829#39563
4258683#40919

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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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.209 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.258; 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 · 14722539