Molecule card · MolClass #30094

7969907

7969907: 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: 7969907Antifungal Pump Inhibitors · compound_name
MolClass ID: 30094
InChIKey: SYFCSDFSGPBAGI-UHFFFAOYSA-N
Canonical SMILES: CC1CC(CC(C)(C)C1)NC(=O)C3=CN=C2N(CCS2)C3(=O)
Standard InChI: InChI=1S/C16H23N3O2S/c1-10-6-11(8-16(2,3)7-10)18-13(20)12-9-17-15-19(14(12)21)4-5-22-15/h9-11H,4-8H2,1-3H3,(H,18,20)
Stored Murcko scaffold: N=1C=C([CH]NC2CCCCC2)[CH]N3C1SCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.422; 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 · 7969907