Molecule card · MolClass #34002

56315981

56315981: 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: 56315981Antifungal Pump Inhibitors · compound_name
MolClass ID: 34002
InChIKey: NMIYSBWVGLFCKN-JZJYNLBNSA-N
Canonical SMILES: CCOC(=O)C2=C(C)N=C(C)C(=C(O)OCC)C2(C(=O)OCC(=O)NC1(C#N)(CCCCC1))
Standard InChI: InChI=1S/C23H31N3O7/c1-5-31-20(28)17-14(3)25-15(4)18(21(29)32-6-2)19(17)22(30)33-12-16(27)26-23(13-24)10-8-7-9-11-23/h19,28H,5-12H2,1-4H3,(H,26,27)/b20-17-
Stored Murcko scaffold: N=1C=CC([CH]OC[CH]NC2CCCCC2)[CH]C1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.416; 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 · 56315981