Molecule card · MolClass #34724

24781772

24781772: 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: 24781772Antifungal Pump Inhibitors · compound_name
MolClass ID: 34724
InChIKey: JGALFUVOWSGBIV-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)c3cc(nc2ccc(cc23)Cl)c4cccnc4
Standard InChI: InChI=1S/C23H17ClN4O2/c1-14(29)26-17-5-2-6-18(11-17)27-23(30)20-12-22(15-4-3-9-25-13-15)28-21-8-7-16(24)10-19(20)21/h2-13H,1H3,(H,26,29)(H,27,30)
Stored Murcko scaffold: n1cccc(c1)-c2nc3ccccc3c([CH]Nc4ccccc4)c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.86 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.749; 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 · 24781772