Molecule card · MolClass #27334

47202429

47202429: 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: 47202429Antifungal Pump Inhibitors · compound_name
MolClass ID: 27334
InChIKey: REQHIGZKPANFBN-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCC(O)CN3CCn2c4ccc(C)cc4(c1CCCC3(c12))
Standard InChI: InChI=1S/C21H31N3O/c1-14(2)22-12-16(25)13-23-9-10-24-19-8-7-15(3)11-18(19)17-5-4-6-20(23)21(17)24/h7-8,11,14,16,20,22,25H,4-6,9-10,12-13H2,1-3H3
Stored Murcko scaffold: c1ccc2c(c1)c3c4n2CCNC4CCC3

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.

Pirlindole mesylate#2042
1915205#12694
1674876#13367
1165417#13385
1663584#13400
1914925#14873
1295902#14874
1339314#15090
5205-0062#24543
846970#36491
Cc1ccc2n3CCNC4CCCc(c2c1)c43.CS(O)(=O)=O#155172

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.182; 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 · 47202429