Molecule card · MolClass #29921

47194117

47194117: 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: 47194117Antifungal Pump Inhibitors · compound_name
MolClass ID: 29921
InChIKey: IIOJVHHQYGRCRP-UHFFFAOYSA-N
Canonical SMILES: COc1cc(nc(N)n1)Oc2ccccc2
Standard InChI: InChI=1S/C11H11N3O2/c1-15-9-7-10(14-11(12)13-9)16-8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14)
Stored Murcko scaffold: n1cnc(Oc2ccccc2)cc1

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.

630125-99-4#3502
1908815#16288
1545-0140#24503
47195280#27156
24804559#29934
24808525#32556
4263665#33629
17432063#47988
24814273#48416
17410391#51081

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 217.224 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.492; 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 · 47194117