Molecule card · MolClass #33710

24805516

24805516: 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: 24805516Antifungal Pump Inhibitors · compound_name
MolClass ID: 33710
InChIKey: NMMLTDOHSCDZGL-UHFFFAOYSA-N
Canonical SMILES: COc2cc(c(cc2(NC(=N)Nc1nc(C)cc(C)n1))OC)Cl
Standard InChI: InChI=1S/C15H18ClN5O2/c1-8-5-9(2)19-15(18-8)21-14(17)20-11-7-12(22-3)10(16)6-13(11)23-4/h5-7H,1-4H3,(H3,17,18,19,20,21)
Stored Murcko scaffold: n1cccnc1N[CH]Nc2ccccc2

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.

1948715#15514
1942977#18078
24781048#31274
49665389#31959
17403511#32133

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.929; 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 · 24805516