Structure of molecule 1224

Molecule card · MolClass #1224

diltiazem

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

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
diltiazemCaco2 Penetration · compound_name
Diltiazem hydrochlorideFlucanozole Synergizer · compound_name
62920P.falciparum Sensitivity · compound_name
103164872Liver Toxcicity · compound_name
MolClass ID
1224
InChIKey
HSUGRBWQSSZJOP-RTWAWAEBSA-N
Canonical SMILES
COc1ccc(cc1)C3C(OC(C)=O)C(=O)N(CCN(C)C)c2ccccc2S3
Standard InChI
InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
Stored Murcko scaffold
[N]1[CH]CC(Sc2ccccc12)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
84.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.839
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.

  • Caco2 Penetration

    Dataset #2 · diltiazem

  • Flucanozole Synergizer

    Dataset #3 · Diltiazem hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 62920

  • Liver Toxcicity

    Dataset #17 · 103164872

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM87