Molecule card · MolClass #34987

17513814

17513814: 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: 17513814Antifungal Pump Inhibitors · compound_name
MolClass ID: 34987
InChIKey: VKNDOFXTCCPRML-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNCCC(c2ccc(F)cc2)c3ccc(cc3)OC
Standard InChI: InChI=1S/C24H26FNO2/c1-27-22-11-3-18(4-12-22)17-26-16-15-24(19-5-9-21(25)10-6-19)20-7-13-23(28-2)14-8-20/h3-14,24,26H,15-17H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)CNCCC(c2ccccc2)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.

Fendiline hydrochloride#1574
17514171#50405
17514205#50414
17514166#50417
Cl.CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1#155311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.241; 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 · 17513814