Molecule card · MolClass #15735

3119829

3119829: 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: 15735
InChIKey: YMZQWWYHZIUITF-LDADJPATSA-N
Canonical SMILES: CCc1ccc(cc1)N5NC(=O)C(=Cc3c(C)c(C#N)c4nc2ccccc2n4(c3(O)))C5(=O)
Standard InChI: InChI=1S/C25H19N5O3/c1-3-15-8-10-16(11-9-15)30-25(33)18(23(31)28-30)12-17-14(2)19(13-26)22-27-20-6-4-5-7-21(20)29(22)24(17)32/h4-12,32H,3H2,1-2H3,(H,28,31)/b18-12+
Stored Murcko scaffold: n1c2ccccc2n3cc(ccc13)C=C4[CH]NN([CH]4)c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.533; 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 · 3119829