Molecule card · MolClass #16677

3027323

3027323: 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: 16677
InChIKey: BYOWETYAQMZHLF-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc3c(c1)nc2CN(CCn23)Cc4ccccc4)C5CCCCC5
Standard InChI: InChI=1S/C24H28N4O/c29-24(19-9-5-2-6-10-19)25-20-11-12-22-21(15-20)26-23-17-27(13-14-28(22)23)16-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,15,19H,2,5-6,9-10,13-14,16-17H2,(H,25,29)
Stored Murcko scaffold: n1c2cc(ccc2n3c1CN(Cc4ccccc4)CC3)N[CH]C5CCCCC5

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.973; 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 · 3027323