Molecule card · MolClass #15700

1955153

1955153: 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: 15700
InChIKey: CSAUZAMDKAHVKB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(c1)CC(C)(C)c2nc4nonc4(nc23)
Standard InChI: InChI=1S/C16H16N4O/c1-8-5-9(2)11-10(6-8)7-16(3,4)13-12(11)17-14-15(18-13)20-21-19-14/h5-6H,7H2,1-4H3
Stored Murcko scaffold: n1onc2nc3c(nc12)-c4ccccc4CC3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.928; 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 · 1955153