Molecule card · MolClass #15717

1135491

1135491: 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: 15717
InChIKey: HFOQKZLFTPBPNU-UHFFFAOYSA-N
Canonical SMILES: COc4cc(OC)c(cc4(NC(=O)c2c(C)c1c(nc(C)nc1s2)N3CCN(C)CC3))Cl
Standard InChI: InChI=1S/C22H26ClN5O3S/c1-12-18-20(28-8-6-27(3)7-9-28)24-13(2)25-22(18)32-19(12)21(29)26-15-10-14(23)16(30-4)11-17(15)31-5/h10-11H,6-9H2,1-5H3,(H,26,29)
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]Nc3ccccc3)N4CCNCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.993 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.229; 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.

Auto-fluorescence Prediction
Dataset #13 · 1135491