Molecule card · MolClass #16892

1984314

1984314: 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: 16892
InChIKey: QMODGWYRAPYPLM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C4Nc2ccccc2n5cc3C(=O)N(C)C(=O)N(C)c3c45
Standard InChI: InChI=1S/C22H18N4O2/c1-13-8-10-14(11-9-13)18-20-19-15(21(27)25(3)22(28)24(19)2)12-26(20)17-7-5-4-6-16(17)23-18/h4-12H,1-3H3
Stored Murcko scaffold: N=1c2ccccc2-n3cc4[CH]N[CH]Nc4c3C1c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.68; 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 · 1984314