Molecule card · MolClass #15831

3118033

3118033: 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: 15831
InChIKey: ISKJIZVDEMXIBX-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C2NC3C(C)CCCN3(C(=O)C2(C=C1C(=O)NC(=O)NC1(=O)))
Standard InChI: InChI=1S/C18H19N5O4/c1-4-22(5-2)14-11(9-12-15(24)20-18(27)21-16(12)25)17(26)23-8-6-7-10(3)13(23)19-14/h6-9H,4-5H2,1-3H3,(H2,20,21,24,25,27)
Stored Murcko scaffold: N=1C=C(C=C2[CH]N[CH]N[CH]2)[CH]N3C=CC=CC13

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.834; 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 · 3118033