Molecule card · MolClass #27808

26667122

26667122: 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: 26667122Antifungal Pump Inhibitors · compound_name
MolClass ID: 27808
InChIKey: HCRFYBMVNBFTDG-MLBLMHQHSA-N
Canonical SMILES: COc3ccccc3(C=CC=NC2C(C)=[N+](C)N(c1ccccc1)C2(=O))
Standard InChI: InChI=1S/C21H22N3O2/c1-16-20(21(25)24(23(16)2)18-12-5-4-6-13-18)22-15-9-11-17-10-7-8-14-19(17)26-3/h4-15,20H,1-3H3/q+1/b11-9+,22-15+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)C2C=[NH+]N([CH]2)c3ccccc3

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: 44.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.635; 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 · 26667122