Molecule card · MolClass #13765

3000302

3000302: 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: 13765
InChIKey: QCTIUKOLFWATCG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(o1)C(C)CC(O)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
Standard InChI: InChI=1S/C21H24N4O4/c1-12(17-9-6-13(2)29-17)11-16(26)15-8-7-14-19(21(28)23-20(14)27)25(15)24-18-5-3-4-10-22-18/h3-10,12,14-16,19,26H,11H2,1-2H3,(H,22,24)(H,23,27,28)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CCCc4occc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.278; 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 · 3000302