Molecule card · MolClass #25648

49677002

49677002: 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: 49677002Antifungal Pump Inhibitors · compound_name
MolClass ID: 25648
InChIKey: KLUJHYLVSBGISP-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=NC1CC(CO)OC1N2C=CC(=O)NC2(=O)
Standard InChI: InChI=1S/C9H11N5O4/c10-13-12-6-3-5(4-15)18-8(6)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)
Stored Murcko scaffold: O1CCCC1N2C=C[CH]N[CH]2

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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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.042; 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 · 49677002