Molecule card · MolClass #35361

7978066

7978066: 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: 7978066Antifungal Pump Inhibitors · compound_name
MolClass ID: 35361
InChIKey: VIFUNBNBLYQRGA-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C(=O)NCc2ccco2
Standard InChI: InChI=1S/C14H15NO3/c1-2-17-12-7-5-11(6-8-12)14(16)15-10-13-4-3-9-18-13/h3-9H,2,10H2,1H3,(H,15,16)
Stored Murcko scaffold: o1cccc1CN[CH]c2ccccc2

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.

1776038#18072
[O-][N+](=O)c1ccc(cc1C)C(=O)NCc1occc1#152624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.172; 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 · 7978066