Molecule card · MolClass #32446

26660198

26660198: 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: 26660198Antifungal Pump Inhibitors · compound_name
MolClass ID: 32446
InChIKey: IJQBMKKBISINMM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)C[n+]2ccc(cc2)c4nnc3CCCCCn34
Standard InChI: InChI=1S/C21H23N4O2/c1-27-18-8-6-16(7-9-18)19(26)15-24-13-10-17(11-14-24)21-23-22-20-5-3-2-4-12-25(20)21/h6-11,13-14H,2-5,12,15H2,1H3/q+1
Stored Murcko scaffold: n1nc2n(c1-c3cc[n+](cc3)C[CH]c4ccccc4)CCCCC2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.496; 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 · 26660198