Molecule card · MolClass #15782

3044204

3044204: 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: 15782
InChIKey: HWNAIOXLEJFKAY-UHFFFAOYSA-N
Canonical SMILES: CC3CCCC(C)N3(CCCNC(=O)NCc1noc2ccccc12)
Standard InChI: InChI=1S/C19H28N4O2/c1-14-7-5-8-15(2)23(14)12-6-11-20-19(24)21-13-17-16-9-3-4-10-18(16)25-22-17/h3-4,9-10,14-15H,5-8,11-13H2,1-2H3,(H2,20,21,24)
Stored Murcko scaffold: n1oc2ccccc2c1CN[CH]NCCCN3CCCCC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.133; 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 · 3044204