Molecule card · MolClass #17141

1942720

1942720: 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: 17141
InChIKey: YUQOQUDKIOXMPW-VCHYOVAHSA-N
Canonical SMILES: CC(C)c1ccc(cc1)C=Nc2ccc3NC(=O)Nc3(c2)
Standard InChI: InChI=1S/C17H15N3O/c1-11(2)13-5-3-12(4-6-13)10-18-14-7-8-15-16(9-14)20-17(21)19-15/h3-11H,1-2H3/b18-10+
Stored Murcko scaffold: N=1[CH]N=c2cc(N=Cc3ccccc3)ccc12

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.13; 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 · 1942720