Molecule card · MolClass #31917

49721944

49721944: 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: 49721944Antifungal Pump Inhibitors · compound_name
MolClass ID: 31917
InChIKey: LXBNBEUAGNLAPR-UHFFFAOYSA-N
Canonical SMILES: CC4CCCCC4(NC(=O)c2cc1C(=O)N3C=CC=CC3(=Nc1n2(C)))
Standard InChI: InChI=1S/C19H22N4O2/c1-12-7-3-4-8-14(12)20-18(24)15-11-13-17(22(15)2)21-16-9-5-6-10-23(16)19(13)25/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,20,24)
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]c3cc([CH]NC4CCCCC4)[nH]c13

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.584; 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 · 49721944