Molecule card · MolClass #34088

49665618

49665618: 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: 49665618Antifungal Pump Inhibitors · compound_name
MolClass ID: 34088
InChIKey: ONGBJWROMYDWNI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCNC(=O)Nc2cc3nc(C)n(Cc1cccc(c1)Cl)c3(nc2(C))
Standard InChI: InChI=1S/C21H24ClN5O3/c1-4-30-19(28)8-9-23-21(29)26-17-11-18-20(24-13(17)2)27(14(3)25-18)12-15-6-5-7-16(22)10-15/h5-7,10-11H,4,8-9,12H2,1-3H3,(H2,23,26,29)
Stored Murcko scaffold: n1cccc2ncn(c12)Cc3ccccc3

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.

49645326#30239
49643825#32250
17408741#39487
843513#42068
4252222#45750

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.158; 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 · 49665618