Molecule card · MolClass #33139

7972453

7972453: 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: 7972453Antifungal Pump Inhibitors · compound_name
MolClass ID: 33139
InChIKey: URYXWVRUZMNEGT-UHFFFAOYSA-N
Canonical SMILES: Nc2nc1CCCCCc1c3c4ccccc4(OC(=O)c23)
Standard InChI: InChI=1S/C17H16N2O2/c18-16-15-14(10-6-2-1-3-8-12(10)19-16)11-7-4-5-9-13(11)21-17(15)20/h4-5,7,9H,1-3,6,8H2,(H2,18,19)
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2c4c1CCCCC4

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.

No other molecules currently have this stored scaffold.

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.588; 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 · 7972453