Molecule card · MolClass #34301

49718871

49718871: 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: 49718871Antifungal Pump Inhibitors · compound_name
MolClass ID: 34301
InChIKey: DEGIBWQHOTVXHO-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN1CCC(CC1)n3nccc3(NC(=O)C2CCOC2)
Standard InChI: InChI=1S/C18H30N4O2/c1-14(2)4-9-21-10-5-16(6-11-21)22-17(3-8-19-22)20-18(23)15-7-12-24-13-15/h3,8,14-16H,4-7,9-13H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1ccc(N[CH]C2COCC2)n1C3CCNCC3

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: 5; 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: 59.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.255; 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 · 49718871