Molecule card · MolClass #9228

Methotrexate

Methotrexate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: MethotrexateBlood Brain Barrier · compound_name
126941P.falciparum Sensitivity · compound_name
MolClass ID: 9228
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Canonical SMILES: CN(CC1CNc2nc(N)nc(N)c2(N1))c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
Standard InChI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
Stored Murcko scaffold: n1cnc2ncc(nc2c1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 210.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.522; 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.

Blood Brain Barrier
Dataset #7 · Methotrexate
P.falciparum Sensitivity
Dataset #8 · 126941
BetaCell Transdifferentiation
Dataset #11 · 464
Auto-fluorescence Prediction
Dataset #13 · 464