Molecule card · MolClass #34081

22414777

22414777: 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: 22414777Antifungal Pump Inhibitors · compound_name
MolClass ID: 34081
InChIKey: JFTKNMYBTAKXIE-LGMDPLHJSA-N
Canonical SMILES: CCOC(=O)C(=NO)C2=NC(C)(C)Cc1ccccc12
Standard InChI: InChI=1S/C15H18N2O3/c1-4-20-14(18)13(17-19)12-11-8-6-5-7-10(11)9-15(2,3)16-12/h5-8,19H,4,9H2,1-3H3/b17-13-
Stored Murcko scaffold: N1=Cc2ccccc2CC1

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.

1361117#16616
4251682#28299
24807801#30502
24803092#38913
4248392#39946
14722741#40153
4242260#46229
24824131#46582
24784637#47326
14724061#47604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.542; 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 · 22414777