Molecule card · MolClass #15932

1981514

1981514: 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: 15932
InChIKey: LBSYYJRAQHJKTH-PNOGMODKSA-N
Canonical SMILES: CCOC(=O)C5CC6C(=Nc1ccc3c(c1)Cc2ccccc23)c4ccccc4C6(NC5(C))
Standard InChI: InChI=1S/C29H22N2O2/c1-3-33-29(32)25-16-26-27(30-17(25)2)23-10-6-7-11-24(23)28(26)31-20-12-13-22-19(15-20)14-18-8-4-5-9-21(18)22/h4-13,15-16H,3,14H2,1-2H3/b31-28-
Stored Murcko scaffold: n1cccc2c1-c3ccccc3C2=Nc4ccc5-c6ccccc6Cc5c4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.74; 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 · 1981514