Molecule card · MolClass #28318

14742416

14742416: 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: 14742416Antifungal Pump Inhibitors · compound_name
MolClass ID: 28318
InChIKey: FVGRHJMGMRLGAA-UHFFFAOYSA-N
Canonical SMILES: CCCCSC2(N=C(N)C1(C#N)(C(NC(C)=CC12(C#N))c3ccccc3))SCCCC
Standard InChI: InChI=1S/C24H31N5S2/c1-4-6-13-30-24(31-14-7-5-2)22(16-25)15-18(3)28-20(19-11-9-8-10-12-19)23(22,17-26)21(27)29-24/h8-12,15,20,28H,4-7,13-14H2,1-3H3,(H2,27,29)
Stored Murcko scaffold: N1=CC2C(C=CNC2c3ccccc3)C1

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.

14742467#36810
858555#38039
14742418#39366

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.5; 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 · 14742416