Molecule card · MolClass #29309

7968761

7968761: 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: 7968761Antifungal Pump Inhibitors · compound_name
MolClass ID: 29309
InChIKey: LYNVANYSMXNIEB-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3N=C1CC(C)(C)CC(O)=C1C(Nc3(cc2(C)))C5=C(C)N(C)N(c4ccccc4)C5(=O)
Standard InChI: InChI=1S/C28H32N4O2/c1-16-12-20-21(13-17(16)2)30-26(25-22(29-20)14-28(4,5)15-23(25)33)24-18(3)31(6)32(27(24)34)19-10-8-7-9-11-19/h7-13,26,30,33H,14-15H2,1-6H3
Stored Murcko scaffold: N=1c2ccccc2NC(C3=CNN([CH]3)c4ccccc4)C5=CCCCC15

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.945; 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 · 7968761