Molecule card · MolClass #31666

4249748

4249748: 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: 4249748Antifungal Pump Inhibitors · compound_name
MolClass ID: 31666
InChIKey: HROPPFWVENTTTR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C(C)n3c4ccccc4(c2C=NN(C)C(=O)c23)
Standard InChI: InChI=1S/C22H27N5O4/c1-4-31-22(30)26-11-9-15(10-12-26)24-20(28)14(2)27-18-8-6-5-7-16(18)17-13-23-25(3)21(29)19(17)27/h5-8,13-15H,4,9-12H2,1-3H3,(H,24,28)
Stored Murcko scaffold: n1ncc2c(c1)c3ccccc3n2C[CH]NC4CC[N]CC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.041; 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 · 4249748