Molecule card · MolClass #15673

3120828

3120828: 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

MolClass ID: 15673
InChIKey: UGCSUQDKABQHMH-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(cc4(NC(=O)CSC3NC1NCCNC1C(=O)N3(CC2CCCO2)))Cl
Standard InChI: InChI=1S/C20H20ClN5O4S/c1-29-15-5-4-12(21)9-14(15)24-16(27)11-31-20-25-18-17(22-6-7-23-18)19(28)26(20)10-13-3-2-8-30-13/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,24,27)
Stored Murcko scaffold: n1ccnc2[CH]N(C(=Nc12)SC[CH]Nc3ccccc3)CC4OCCC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.924 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.579; 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.

Auto-fluorescence Prediction
Dataset #13 · 3120828