Molecule card · MolClass #34303

49718379

49718379: 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: 49718379Antifungal Pump Inhibitors · compound_name
MolClass ID: 34303
InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(CN1CCC(CC1)n3nccc3(NC(=O)CCCc2ccccc2))
Standard InChI: InChI=1S/C26H32N4O/c1-21-8-5-6-12-23(21)20-29-18-15-24(16-19-29)30-25(14-17-27-30)28-26(31)13-7-11-22-9-3-2-4-10-22/h2-6,8-10,12,14,17,24H,7,11,13,15-16,18-20H2,1H3,(H,28,31)
Stored Murcko scaffold: n1ccc(N[CH]CCCc2ccccc2)n1C3CCN(Cc4ccccc4)CC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.153; 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 · 49718379