Molecule card · MolClass #33423

7965814

7965814: 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: 7965814Antifungal Pump Inhibitors · compound_name
MolClass ID: 33423
InChIKey: NIJNUARVFJGCOA-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1cccc(c1)C3C=4C(=O)c5ccccc5(OC=4(C(=O)N3(c2ccccn2)))
Standard InChI: InChI=1S/C25H18N2O4/c1-2-14-30-17-9-7-8-16(15-17)22-21-23(28)18-10-3-4-11-19(18)31-24(21)25(29)27(22)20-12-5-6-13-26-20/h2-13,15,22H,1,14H2
Stored Murcko scaffold: n1ccccc1N2[CH]C=3Oc4ccccc4[CH]C3C2c5ccccc5

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.

863151#40058
7965573#43148

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.029; 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 · 7965814