Molecule card · MolClass #34385

49667133

49667133: 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: 49667133Antifungal Pump Inhibitors · compound_name
MolClass ID: 34385
InChIKey: PFBMOEVTKCJYLV-UHFFFAOYSA-N
Canonical SMILES: Cc2cc1OC(=O)C(CC(=O)NCCCN(C)C)=C(C)c1c3occ(c23)C(C)(C)C
Standard InChI: InChI=1S/C24H32N2O4/c1-14-11-18-21(22-20(14)17(13-29-22)24(3,4)5)15(2)16(23(28)30-18)12-19(27)25-9-8-10-26(6)7/h11,13H,8-10,12H2,1-7H3,(H,25,27)
Stored Murcko scaffold: O1[CH]C=Cc2c1ccc3ccoc32

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.

3122740#17158
7976661#36638
4265605#36786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.59; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 49667133