Molecule card · MolClass #34603

24825411

24825411: 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: 24825411Antifungal Pump Inhibitors · compound_name
MolClass ID: 34603
InChIKey: YVFBKRKBRUUIHF-FMIVXFBMSA-N
Canonical SMILES: CCN(CC)c2ccc(C=CC(=O)c1cccnc1)cc2
Standard InChI: InChI=1S/C18H20N2O/c1-3-20(4-2)17-10-7-15(8-11-17)9-12-18(21)16-6-5-13-19-14-16/h5-14H,3-4H2,1-2H3/b12-9+
Stored Murcko scaffold: n1cccc(c1)[CH]C=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.

1922479#13623
24813315#44383
24813066#47440

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.651; 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 · 24825411