Molecule card · MolClass #31738

24780797

24780797: 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: 24780797Antifungal Pump Inhibitors · compound_name
MolClass ID: 31738
InChIKey: RQVXNCBLOZSCPM-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN3CCNC(=O)C3(CC(=O)NCc1cnn(c1)c2cccc(F)c2)
Standard InChI: InChI=1S/C20H26FN5O2/c1-14(2)12-25-7-6-22-20(28)18(25)9-19(27)23-10-15-11-24-26(13-15)17-5-3-4-16(21)8-17/h3-5,8,11,13-14,18H,6-7,9-10,12H2,1-2H3,(H,22,28)(H,23,27)
Stored Murcko scaffold: n1cc(cn1-c2ccccc2)CN[CH]CC3[CH]NCCN3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.503; 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 · 24780797