Molecule card · MolClass #25708

7975218

7975218: 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: 7975218Antifungal Pump Inhibitors · compound_name
MolClass ID: 25708
InChIKey: ZXOXECZSXRXXGE-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=O)n2ncnc2(N1(COCCO))
Standard InChI: InChI=1S/C9H12N4O3/c1-7-4-8(15)13-9(10-5-11-13)12(7)6-16-3-2-14/h4-5,14H,2-3,6H2,1H3
Stored Murcko scaffold: n1cnn2[CH]C=CNc12

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.

8010-0267#24563
CCC(=O)Nc1nn2C(=O)C=C(Nc2n1)C(C)(C)C#151293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 224.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.219; 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 · 7975218