Molecule card · MolClass #15094

1969941

1969941: 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: 15094
InChIKey: PCYGGTVQMDGQFW-UHFFFAOYSA-N
Canonical SMILES: O=C(NNC(=O)c1ccccc1n2cccc2)OCc4nccn4(Cc3ccccc3)
Standard InChI: InChI=1S/C23H21N5O3/c29-22(19-10-4-5-11-20(19)27-13-6-7-14-27)25-26-23(30)31-17-21-24-12-15-28(21)16-18-8-2-1-3-9-18/h1-15H,16-17H2,(H,25,29)(H,26,30)
Stored Murcko scaffold: n1ccn(c1CO[CH]NN[CH]c2ccccc2-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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.633; 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 · 1969941