Molecule card · MolClass #34074

49714355

49714355: 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: 49714355Antifungal Pump Inhibitors · compound_name
MolClass ID: 34074
InChIKey: JJAKCBQQSGCPQA-JSRQGNBESA-N
Canonical SMILES: CC(C)(C)OC(=O)N3CCCC3(C(=O)NC(CO)C(O)C2CC2(C(=O)N1CCCC1))
Standard InChI: InChI=1S/C21H35N3O6/c1-21(2,3)30-20(29)24-10-6-7-16(24)18(27)22-15(12-25)17(26)13-11-14(13)19(28)23-8-4-5-9-23/h13-17,25-26H,4-12H2,1-3H3,(H,22,27)/t13-,14+,15+,16+,17-/m1/s1
Stored Murcko scaffold: [N]1CCCC1[CH]NCCC2CC2[CH]N3CCCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.012; 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 · 49714355