Molecule card · MolClass #35060

17507069

17507069: 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: 17507069Antifungal Pump Inhibitors · compound_name
MolClass ID: 35060
InChIKey: GOLFYGPVXFMJQA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)N(C(=O)Cn2nnc(n2)c3ccccc3)C(C(=O)NC4CCCCC4)c5ccccn5
Standard InChI: InChI=1S/C30H33N7O2/c1-21-17-22(2)19-25(18-21)37(27(38)20-36-34-29(33-35-36)23-11-5-3-6-12-23)28(26-15-9-10-16-31-26)30(39)32-24-13-7-4-8-14-24/h3,5-6,9-12,15-19,24,28H,4,7-8,13-14,20H2,1-2H3,(H,32,39)
Stored Murcko scaffold: n1nn(nc1-c2ccccc2)C[CH]N(c3ccccc3)C([CH]NC4CCCCC4)c5ncccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.444; 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 · 17507069