Molecule card · MolClass #30401

4255118

4255118: 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: 4255118Antifungal Pump Inhibitors · compound_name
MolClass ID: 30401
InChIKey: RVPBSHYEMHOHLI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3nnnn3(c2ccccc2(OC))
Standard InChI: InChI=1S/C15H14N4O2/c1-20-12-9-7-11(8-10-12)15-16-17-18-19(15)13-5-3-4-6-14(13)21-2/h3-10H,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n(n1)-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.

1938202#16297
1909419#16537
1911194#16768
47194368#30750
47195643#32194
14730174#51742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.559; 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 · 4255118