Molecule card · MolClass #18039

1156017

1156017: 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: 18039
InChIKey: KNZBJLSNLKDGFN-UHFFFAOYSA-N
Canonical SMILES: CC1CC(=O)Oc2cc(ccc12)Oc5nnc(c3ccccc3)c4ccccc45
Standard InChI: InChI=1S/C24H16N2O3/c1-15-13-22(27)29-21-14-17(11-12-18(15)21)28-24-20-10-6-5-9-19(20)23(25-26-24)16-7-3-2-4-8-16/h2-14H,1H3
Stored Murcko scaffold: n1nc(-c2ccccc2)c3ccccc3c1Oc4ccc5C=C[CH]Oc5c4

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: 1; 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: 52.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.148; 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 · 1156017