Molecule card · MolClass #9202

Trimetrexate

Trimetrexate: 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: TrimetrexateBlood Brain Barrier · compound_name
MolClass ID: 9202
InChIKey: NOYPYLRCIDNJJB-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))NCc2ccc3nc(N)nc(N)c3(c2(C))
Standard InChI: InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
Stored Murcko scaffold: n1cnc2ccc(cc2c1)CNc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.323; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Blood Brain Barrier
Dataset #7 · Trimetrexate