Molecule card · MolClass #17409

1649372

1649372: 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: 17409
InChIKey: XVBDLXWIJWXGKY-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)NCc3c(C)c(C)n(Cc2ccccc2)c3n4cccc4
Standard InChI: InChI=1S/C26H27N3O/c1-19-10-9-13-23(16-19)25(30)27-17-24-20(2)21(3)29(18-22-11-5-4-6-12-22)26(24)28-14-7-8-15-28/h4-16H,17-18H2,1-3H3,(H,27,30)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCc2ccn(c2-n3cccc3)Cc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.241; 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 · 1649372