Molecule card · MolClass #16253

1515022

1515022: 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: 16253
InChIKey: DZZVPSVNJMGRRP-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CCNC(=O)c2c(C)c1c(ncnc1s2)N3CCOCC3)cc4(OC)
Standard InChI: InChI=1S/C22H26N4O4S/c1-14-18-20(26-8-10-30-11-9-26)24-13-25-22(18)31-19(14)21(27)23-7-6-15-4-5-16(28-2)17(12-15)29-3/h4-5,12-13H,6-11H2,1-3H3,(H,23,27)
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]NCCc3ccccc3)N4CCOCC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.641; 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 · 1515022