Molecule card · MolClass #35032

17508817

17508817: 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: 17508817Antifungal Pump Inhibitors · compound_name
MolClass ID: 35032
InChIKey: TVRUCSBKQXVNJJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(c(C)c1)N(C(=O)CN3C(=O)c2ccccc2S3(=O)(=O))C(C(=O)NCC4CCCO4)c5ccc(F)cc5
Standard InChI: InChI=1S/C31H32FN3O6S/c1-19-15-20(2)28(21(3)16-19)35(27(36)18-34-31(38)25-8-4-5-9-26(25)42(34,39)40)29(22-10-12-23(32)13-11-22)30(37)33-17-24-7-6-14-41-24/h4-5,8-13,15-16,24,29H,6-7,14,17-18H2,1-3H3,(H,33,37)
Stored Murcko scaffold: O1CCCC1CN[CH]C(c2ccccc2)N([CH]CN3Sc4ccccc4[CH]3)c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.624; 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 · 17508817