Molecule card · MolClass #31254

26660281

26660281: 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: 26660281Antifungal Pump Inhibitors · compound_name
MolClass ID: 31254
InChIKey: BMUVJZGNCCIHSL-UHFFFAOYSA-N
Canonical SMILES: N#CCCC1CCCC=C1N(Cc2ccccc2)C(=O)C(Cl)Cl
Standard InChI: InChI=1S/C18H20Cl2N2O/c19-17(20)18(23)22(13-14-7-2-1-3-8-14)16-11-5-4-9-15(16)10-6-12-21/h1-3,7-8,11,15,17H,4-6,9-10,13H2
Stored Murcko scaffold: [N](C1=CCCCC1)Cc2ccccc2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.471; 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 · 26660281