Molecule card · MolClass #26997

26729954

26729954: 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: 26729954Antifungal Pump Inhibitors · compound_name
MolClass ID: 26997
InChIKey: ROPRAAOBBLEFNM-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(=O)n3nccc3(c2c(C)onc2(c1ccccc1))
Standard InChI: InChI=1S/C17H18N4O2/c1-11(2)19-17(22)21-14(9-10-18-21)15-12(3)23-20-16(15)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,22)
Stored Murcko scaffold: N=1[N]C(=CC1)c2conc2-c3ccccc3

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.

CC(C)NC(=O)n1nccc1c1c(C)onc1c1ccc(Cl)cc1#154972

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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 · 26729954