Molecule card · MolClass #33576

49715585

49715585: 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: 49715585Antifungal Pump Inhibitors · compound_name
MolClass ID: 33576
InChIKey: TYOWJCZHVRCRIR-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN4C(=O)c1c(ccs1)n5c(CCCC(=O)NC2CCN(CC2)Cc3ccccc3)nnc45
Standard InChI: InChI=1S/C27H34N6O2S/c1-19(2)17-32-26(35)25-22(13-16-36-25)33-23(29-30-27(32)33)9-6-10-24(34)28-21-11-14-31(15-12-21)18-20-7-4-3-5-8-20/h3-5,7-8,13,16,19,21H,6,9-12,14-15,17-18H2,1-2H3,(H,28,34)
Stored Murcko scaffold: n1nc(n2c1ncc3sccc32)CCC[CH]NC4CCN(Cc5ccccc5)CC4

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: 7; 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: 111.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.419; 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 · 49715585