Molecule card · MolClass #32874

861500

861500: 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: 861500Antifungal Pump Inhibitors · compound_name
MolClass ID: 32874
InChIKey: OKIOGBUHXQLPFA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N4C(=O)C5ON(c2ccccc2)C(c3cccnc3)C5(C4(=O))
Standard InChI: InChI=1S/C23H19N3O3/c1-15-8-5-6-12-18(15)25-22(27)19-20(16-9-7-13-24-14-16)26(29-21(19)23(25)28)17-10-3-2-4-11-17/h2-14,19-21H,1H3
Stored Murcko scaffold: n1cccc(c1)C2N(OC3[CH]N([CH]C32)c4ccccc4)c5ccccc5

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.

861743#39116
860806#43497

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.485; 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 · 861500