Molecule card · MolClass #15428

3121965

3121965: 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: 15428
InChIKey: DWEFIPTUNYCDTC-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1c2c(C)nn3c(cc(C)nc23)NCCCN4CCCC4(=O)
Standard InChI: InChI=1S/C22H27N5O2/c1-15-14-19(23-11-7-13-26-12-6-10-20(26)28)27-22(24-15)21(16(2)25-27)17-8-4-5-9-18(17)29-3/h4-5,8-9,14,23H,6-7,10-13H2,1-3H3
Stored Murcko scaffold: n1ccc(NCCCN2[CH]CCC2)n3ncc(-c4ccccc4)c13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.542; 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 · 3121965