Molecule card · MolClass #33381

24708030

24708030: 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: 24708030Antifungal Pump Inhibitors · compound_name
MolClass ID: 33381
InChIKey: ITLGZAWPFASFEO-UIOOFZCWSA-N
Canonical SMILES: COC(=O)C(CO)n1cc(nn1)c2cc(cc(c2)C(=O)N3CCNCC3)c4cn(nn4)C(Cc5ccc(O)cc5)C(=O)OC
Standard InChI: InChI=1S/C29H32N8O7/c1-43-28(41)25(11-18-3-5-22(39)6-4-18)36-15-23(31-33-36)19-12-20(14-21(13-19)27(40)35-9-7-30-8-10-35)24-16-37(34-32-24)26(17-38)29(42)44-2/h3-6,12-16,25-26,30,38-39H,7-11,17H2,1-2H3/t25-,26-/m0/s1
Stored Murcko scaffold: n1nc(c[nH]1)-c2cc(cc(c2)-c3nnn(c3)CCc4ccccc4)[CH]N5CCNCC5

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.12; 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 · 24708030