Molecule card · MolClass #17342

1691017

1691017: 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: 17342
InChIKey: KKFOCULDYZFJPV-UHFFFAOYSA-N
Canonical SMILES: O=C3CC(CC=4Nc5ccccc5(NC(C2COc1ccccc1C2(=O))C3=4))c6ccccc6
Standard InChI: InChI=1S/C28H22N2O3/c31-24-15-18(17-8-2-1-3-9-17)14-23-26(24)27(30-22-12-6-5-11-21(22)29-23)20-16-33-25-13-7-4-10-19(25)28(20)32/h1-13,16,18,27,29-30H,14-15H2
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3Nc4ccccc4NC5=C3[CH]CC(c6ccccc6)C5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.119; 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 · 1691017