Molecule card · MolClass #13755

3093567

3093567: 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: 13755
InChIKey: FMVBAMVBNRFVAX-UHFFFAOYSA-N
Canonical SMILES: Cn4cccc4(C(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2))
Standard InChI: InChI=1S/C18H19N5O3/c1-22-10-4-5-12(22)16(24)13-8-7-11-15(18(26)20-17(11)25)23(13)21-14-6-2-3-9-19-14/h2-11,13,15-16,24H,1H3,(H,19,21)(H,20,25,26)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccc[nH]4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.713; 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 · 3093567