Molecule card · MolClass #31491

26725036

26725036: 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: 26725036Antifungal Pump Inhibitors · compound_name
MolClass ID: 31491
InChIKey: ARTFQYBWFCKHSN-SVUQCBNGSA-N
Canonical SMILES: C1CCC(CC1)CN6CC4C(c2ccccc2)C3(CC4(C3)C6(c5ccccc5))c7ccccc7
Standard InChI: InChI=1S/C33H37N/c1-5-13-25(14-6-1)21-34-22-29-30(26-15-7-2-8-16-26)32(28-19-11-4-12-20-28)23-33(29,24-32)31(34)27-17-9-3-10-18-27/h2-4,7-12,15-20,25,29-31H,1,5-6,13-14,21-24H2/t29-,30?,31-,32?,33?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2N(CC3CCCCC3)CC4C(c5ccccc5)C6(c7ccccc7)CC24C6

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.308; 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 · 26725036