Molecule card · MolClass #9200

Pravastatin

Pravastatin: 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: PravastatinBlood Brain Barrier · compound_name
MolClass ID: 9200
InChIKey: TUZYXOIXSAXUGO-PZSHMICQSA-N
Canonical SMILES: CCC(C)C(=O)OC2CC(O)C=C1C=CC(C)C(CCC(O)CC(O)CC(=O)O)C12
Standard InChI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1
Stored Murcko scaffold: C1=CCCC2C1=CCCC2

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.

HMDB05022#24237
104234199#25249
AZM21#92094
[Na+].[O-]C(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(O)CC(OC(=O)C(C)CC)C12#156184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.275; 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 · Pravastatin