Molecule card · MolClass #31054

49715185

49715185: 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: 49715185Antifungal Pump Inhibitors · compound_name
MolClass ID: 31054
InChIKey: MLIKGLXUFUHLTG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)N(C)C(=O)c2ccc4c(c2)nc3CCCCc3c4Cl
Standard InChI: InChI=1S/C23H23ClN2O3/c1-26(20-11-9-15(28-2)13-21(20)29-3)23(27)14-8-10-17-19(12-14)25-18-7-5-4-6-16(18)22(17)24/h8-13H,4-7H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1ccc2cc3c(nc2c1)CCCC3)c4ccccc4

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: 51.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.608; 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 · 49715185